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CAS No. : | 1073062-59-5 | MDL No. : | MFCD25562933 |
Formula : | C21H13Br2N3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DRQMSTXYCLCAHO-UHFFFAOYSA-N |
M.W : | 467.16 | Pubchem ID : | 58382615 |
Synonyms : |
|
Num. heavy atoms : | 26 |
Num. arom. heavy atoms : | 24 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 111.53 |
TPSA : | 38.67 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -4.65 cm/s |
Log Po/w (iLOGP) : | 4.4 |
Log Po/w (XLOGP3) : | 6.34 |
Log Po/w (WLOGP) : | 6.4 |
Log Po/w (MLOGP) : | 4.89 |
Log Po/w (SILICOS-IT) : | 6.28 |
Consensus Log Po/w : | 5.66 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 1.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -7.22 |
Solubility : | 0.0000284 mg/ml ; 0.0000000609 mol/l |
Class : | Poorly soluble |
Log S (Ali) : | -6.94 |
Solubility : | 0.0000534 mg/ml ; 0.000000114 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -10.39 |
Solubility : | 0.0000000189 mg/ml ; 0.0 mol/l |
Class : | Insoluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 2.65 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
80% | With sodium hydroxide In ethanol for 12 h; Reflux | Compound 2-1 (0.2 g, 0.59 mmol), benzamidine hydrochloride (0.2 g, 1.3 mmol) and NaOH (0.05 g, 1.3 mmol) were added to ethanol (2 ml) and refluxed for 12 hours. Washed with water and ethanol to obtain Compound 2-2 (0.2 g, 80percent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
63% | With palladium diacetate; potassium carbonate; [5-(diphenylphosphanyl)-9,9-dimethyl-9H-xanthen-4-yl]diphenylphosphane In water; toluene for 12 h; Reflux; Inert atmosphere | In 500mL three-neck flask, was added 4,6-diphenyl-triazin-2-boronic acid pinacol ester (17.3g, 0.05mol), 3,5- dibromo iodobenzene (20.0g, 0.055mol), palladium acetate (0.22g, 0.001mol), 4,5- bis diphenylphosphino 9,9-dimethyl xanthene (0.58g, 0.001mol), potassium carbonate (16.5g, 0.12mol), toluene (160 mL of) , deionized water (50 mL), under nitrogen, warmed to reflux, the reaction incubated 12h, reduced to 25 , liquid separation, 150 mL toluene and the organic phase was extracted once, and the combined organic phase was stripped of solvent, the resulting crude product through silica gel column chromatography purification by volume eluent petroleum ether: ethyl acetate = 2: 1, to give 2,4-diphenyl-6- (3,5-dibromophenyl) triazine 14.7g, 63percent yield |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
tetrakis(triphenylphosphine) palladium(0); In tetrahydrofuran; hexane; toluene; for 19h;Inert atmosphere; Reflux; | To the thus-obtained solution, 1.87 g of <strong>[1073062-59-5]2-(3,5-dibromophenyl)-4,6-diphenyl-1,3,5-triazine</strong>, synthesised in Reference Example 3, 0.046 g of tetrakis(triphenylphosphine)-palladium(0), and 50 mL of tetrahydrofuran were added, and the resultant mixture was stirred under reflux for 19 hours. Then the reaction mixture was concentrated under a reduced pressure to give a solid. The solid was recrystallized from dichloromethane/- methanol. The thus-obtained crude product was purified by silica gel chromatography using a hexane/chloroform mixed liquid (1:2 - chloroform) as an eluding liquid, and then again recrystallized from dichloromethane/methanol and then from toluene to give 2.14 g of 2,4-diphenyl-6-[4,4'-bis(2-pyridyl)-[1,1':3',1']-terphenyl-5'-yl]-1,3,5-triazine as a white solid (yield: 87%). 1H-NMR (CDCl3): delta7.25(ddd,J=7.2,4.8,1,2Hz,2H), 7.57-7.67(m, 6H), 7.78-7.82(m,2H), 7.82-7.86(m,2H), 7.94(d,J=8.3Hz,4H), 8.15 (t,J=1.7Hz,1H), 8.20(d,J=8.3Hz,4H), 8.76(brd,J=4.8Hz,2H), 8.79-8.85(m,4H), 9.05(d,J=1.7Hz,2H) 13C-NMR(CDCl3): delta120.6, 122.3, 126.9, 127.5, 127.9, 128.8, 129.1, 129.9, 132.7, 136.2, 136.9, 137.5, 138.9, 141.3, 141.9, 149.9, 157.0, 171.5, 171.8 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
68% | With ammonia; In water; at 0 - 20℃; for 1h; | The yellow solid was incorporated in 300 mL of aqueous 28% ammonia, previously cooled to 0C, to give a white solid. The white solid-containing dispersion was stirred at room temperature for one hour, and then filtered to collect the white solid. The white solid was washed with water and then with methanol. The thus-obtained white solid was purified by silica gel column chromatography to give 6.32 g of 2-(3,5-dibromophenyl)-4,6-diphenyl-1,3,5-triazine as a white solid (yield, 68%). 1H-NMR (CDCl3) : delta7.56-7.61 (m, 4H), 7.61-7.67 (m, 2H), 7.90 (t, J=1.8Hz, 1H), 8.72-8.78 (m, 4H), 8.82 (d, J=1.8Hz, 2H). 13C-NMR (CDCl3) : delta123.4, 128.8, 129.1, 130.6, 133.0, 135.7, 137.6,139.8,169.3,172.0 |
With ammonia; In water; at 0 - 20℃; | The thus-obtained 2-(3,5-dibromophenyl)-4,6-diphenyl-1,3, 5-oxadiadinyl-1-ium hexachoroantimonate was gently added into 300 mL of a 28% aqueous ammonia at 0C to give a white precipitate. The white precipitate- containing liquid was stirred at room temperature for 1 hour. The white precipitate was collected by filtration, and was washed with water and then with methanol. The washed white precipitate was dried and then 150 mL of chloroform was added. The thus-obtained suspension was stirred under reflux and then filtered to collect an insoluble component. 100 mL of chloroform was added to the insoluble component, and then the mixture was stirred under reflux, followed by filtration. These procedures of addition of chloroform, stirring under reflux, and filtration were repeated twice. All of the filtrates were collected, chloroform was distilled off therefrom under a reduced pressure. The thus-obtained solid was recrystallized from dichloromethane/methanol to give 6.32 g of 2- (3,5-dibromophenyl)-4,6-diphenyl-1,3,5-triazine as a white solid (yield: 68%). 1H-NMR(CDCl3): delta7.56-7.61(m,4H), 7.61-7.67(m,2H), 7.90(t, J=1.8Hz,1H), 8.72-8.78(m,4H), 8.82(d,J=1.8Hz,2H) 13C-NMR(CDCl3): delta123.4, 128.8, 129.1, 130.6, 133.0, 135.7, 137.6, 139.8, 169.3, 172.0 | |
With ammonium hydroxide; at 0 - 20℃; for 1h; | 5.97 g of 3,5-dibromobenzoyl chloride and 4.12 g of benzonitrile were dissolved in 50 mL of chloroform, and the obtained solution was cooled to 0C. 5.98 g of antimony pentachloride was added dropwise to the cooled solution. The obtained mixed liquid was stirred at room temperature for 10 minutes, and then, heated under reflux for 22 hours. The obtained reaction mixture was cooled to room temperature, and then distilled under a reduced pressure to remove chloroform to give a yellow solid. The yellow solid was added to 300 mL of aqueous 28% ammonia maintained at 0C to give a white solid. The aqueous liquid was stirred at room temperature for 1 hour and then filtered. The obtained white solid product was washed with water and then with methanol. The thus-obtained white solid was purified by silica gel chromatography to give 6.32 g of 2-(3,5-dibromophenyl)-4,6-diphenyl-1,3,5-triazine as a white solid (yield: 68%). 1H-NMR(CDCl3):delta7.56-7.61-(m,4H),7.61-7.67(m,2H),7.90(t,J=1.8 Hz,1H),8.72-8.78(m,4H),8.82(d,J=1.8Hz,2H). 13C-NMR(CDCl3):delta123.4,128.8,129.1,130.6,133.0,135.7,137.6, 139.8,169.3,172.0. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70% | With potassium acetate;bis-triphenylphosphine-palladium(II) chloride; In tetrahydrofuran; for 22h;Inert atmosphere; Reflux; | Reference Example 3 In a stream of argon, 5.00 g (10.7 mmol) of <strong>[1073062-59-5]2-(3,5-dibromophenyl)-4,6-diphenyl-1,3,5-triazine</strong>, 5.98 g (23.5 mmol) of bis(pinacolato)diboron, 4.62 g (47.1 mmol) of potassium acetate and 300 mg (0.428 mmol) of dichlorobis-(triphenylphosphine)palladium were suspended in 30 mL of tetrahydrofuran, and the obtained suspension was heated under reflux for 22 hours. The reaction mixture was cooled to room temperature, and was then distilled under a reduced pressure to remove low boiling ingredients. Methanol was added to the concentrate and the thus-deposited solid was filtered. The thus-obtained crude product was purified by silica gel chromatography using a hexane/chloroform (1:1) mixed liquid as a developing solvent to give 4.18 g of the target 2-[3,5-bis (4, 4, 5, 5--tetramethyl-1,3,2-dioxabororan-2-yl)phenyl]-1,3,5-triazine as a white solid (yield: 70%). 1H-NMR(CDCl3) : delta1.34(s,24H)7.47-7.57(m,6H)8.45(t,J=1.3 Hz,1H),8.70-8.78(m,4H),9.15(d,J=1.3Hz,2H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
66% | With sodium hydroxide;bis-triphenylphosphine-palladium(II) chloride; In tetrahydrofuran; at 70℃; for 5h;Inert atmosphere; Reflux; | In a stream of argon, 1.37 g (6.16 mmol) of 9-phenanthreneboronic acid, 1.20 g (2.57 mmol) of <strong>[1073062-59-5]2-(3,5-dibromophenyl)-4,6-diphenyl-1,3,5-triazine</strong> and 72.1 mg (0.103 mmol) of dichlorobis(triphenylphosphine)palladium were suspended in 75 mL of tetrahydrofuran, and the temperature of the obtained suspension was elevated to 70C. 4.81 mL (19.3 mmol) of an aqueous 4N NaOH solution was gradually added dropwise to the suspension, and the obtained mixture was distilled under reflux for 5 hours . The resultant reaction mixture was left to stand to room temperature, and then distilled under a reduced pressure to remove all volatile materials. Methanol was added to the concentrate, and the thus-deposited solid was collected by filtration. The thus-obtained crude product was recrystallized from o-xylene to give 1.13 g of the target 2-[3,5-di(9-phenanthryl)phenyl]-4,6-diphenyl-1,3,5triazine as grayish white solid (yield: 66%). 1H-NMR(CDCl3):delta.7.56(t,J=7.1Hz,4H),7.61(t,J=7.3Hz,2H),7.66 (t,J=8.2Hz,2H),7.70(t,J=8.0Hz,2H),7.75(t,J=8.4Hz,2H),7.76(t,J=8.3 Hz,2H),7.97(s,2H),8.02(d,J=8.0Hz,2H),8.03(s,1H),8.18(d,J=8.1Hz, 2H),8.79(d,J=8.3Hz,4H),8.81(d,J=8.4Hz,2H),8.87(d,J=8.4Hz,2H),9.09 (s,2H). The melting point and Tg of the obtained compound are shown in Table 1, below |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
30% | With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In ethanol; water; toluene; for 5h;Reflux; | <strong>[1073062-59-5]2-(3,5-dibromophenyl)-4,6-diphenyl-1,3,5-triazine</strong> (16.5g, 35mmol) and phenanthren-9-ylboronic acid (5g, 24mmol), Tetrakis(triphenylphosphine)palladium (0) (1.4 g, 1.1 mmol) and Potassium carbonate (9.8 g, 71 mmol) were added to 150 mL of toluene, 150 mL of ethanol and 150 mL of water, and the mixture was refluxed with stirring for about 5 hours. After the obtained filter the resulting solid, followed by drying and then to the one-washed twice washed with water and methanol.Separation column (eluent dichloromethane 100%) after the removal of impurities from the 2-(3-bromo-5-(phenanthren-9-yl)phenyl)-4,6-diphenyl-1,3,5-triazine to obtain a 4g (yield 30%). Here Bis (pinacolato) diboron (2.2g, 8.6mmol), [1,1'-Bis (diphenylphosphino)ferrocene]dichloropalladium (II) (0.26g, 0.36mmol), Potassium acetate (2.1g, 22mmol) was added to 100m Dioxane. After reflux stirring for 17 hours, the mixture was cooled to room temperature. The reaction solution was filtered through silica gel and Celite under reduced pressure to obtain a filtrate.2-bromo-1,10-phenanthroline (1.5g, 5.8mmol) in a filtrate, Tetrakis(triphenylphosphine)palladium(0) (0.3g, 0.26mmol), Potassium carbonate (2.4g, 52mmol) about 14 hours while the mixture was stirred under reflux. After gave after cooling to room temperature using a dichloromethane and water and the organic layer was neutralized to remove the water layer, the remaining water layer was removed using a Magnesium sulfate.The organic layer was filtered under reduced pressure on silica gel and celite and silica gel adsorption column to wash the proceeds to the obtained crude with dichloromethane and hexane (eluent hexane: dichloromethane = 9:1?dichloromethane 100%) the compound 1-1 to give a 2g |
With potassium carbonate;tetrakis(triphenylphosphine) palladium(0); In ethanol; toluene; at 60℃; for 4h;Inert atmosphere;Product distribution / selectivity; | In a stream of argon, 1.91 g (8.56 mmol) of 9-phenanthreneboronic acid, 4.00 g (8.56 mmol) of <strong>[1073062-59-5]2-(3,5-dibromophenyl)-4,6-diphenyl-1,3,5-triazine</strong> and 98.9 mg (0.086 mmol) of tetrakis (triphenylphosphine) palladium were suspended in a mixed solvent composed of 320 mL of toluene and 40 mL of ethanol, and the resultant suspension was heated to 60C. To the suspension, 25.7 mL (25.7 mmol) of an aqueous 1M K2CO3 solution was gradually added dropwise, and the mixture was stirred for 4 hours. Then the mixture was cooled to room temperature, and 2.56 g (12.8 mmol) of 4- (2-pyridyl)phenylboronic acid and 25.7 mL (25.7 mmol) of an aqueous 1M K2CO3 solution were added. Then the mixture was heated to 70C and maintained at that temperature for 12 hours while being stirred. Then the reaction mixture was cooled to room temperature, and was then distilled under a reduced pressure to remove all volatile materials. Methanol was added to the concentrate, and the thus-deposited solid was collected by filtration. The obtained crude product was purified by silica gel chromatography using a hexane/chloroform (1:2) mixed solvent as an eluent to give 3.91 g of the target 4,6-diphenyl-2-[5-(9-phenanthryl)-4'-(2-pyridyl) biphenyl-3-yl]-1,3,5-triazine as a white solid (yield: 64%) . 1H-NMR(CDCl3):delta.7.31(d,J=7.00Hz,1H),7.58-7.65(m,8H),7.70(t, J=7.0Hz,1H),7.76(t,J=7.0Hz,2H),7.82-7.87(m,2H),7.93(s,1H),7.99(d, J=8.5Hz,2H),8.02(d,J=8.2Hz,1H),8.06(d,J=8.0Hz,1H),8.12(s,1H),8.23 (d,J=8.4Hz,2H),8.78(d,J=8.2Hz,1H),8.82(d,J=8.1Hz,4H),8.89(d,J=8.2 Hz,1H),8.98(s,1H),9.21(s,1H). The obtained triazine compound exhibited a Tg of 133C. | |
With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In ethanol; water; toluene; at 60℃; for 5h;Inert atmosphere; | In a stream of argon, 2.00 g (4.28 mmol) of <strong>[1073062-59-5]2-(3,5-dibromophenyl)-4,6-diphenyl-1,3,5-triazine</strong>, 1.14 g (5.14 mmol) of 9-phenanthreneboronic acid and 250 mg (0.214 mmol) of tetrakis(triphenylphosphine)palladium were suspended in a toluene (88 mL)/ethanol (88 mL) mixed solvent, and the suspension was heated to 60C. 3.5 mL (3.53 mmol) of an aqueous 1.0 M potassium carbonate solution was gradually dropwise added to the mixture, and the mixture was stirred at that temperature for 5 hours. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium carbonate;tetrakis(triphenylphosphine) palladium(0); In ethanol; toluene; at 60℃; for 3h;Inert atmosphere; | In a stream of argon, 0.37 g (2.14 mmol) of 1-naphthaleneboronic acid, 1.00 g (2.14 mmol) of <strong>[1073062-59-5]2-(3,5-dibromophenyl)-4,6-diphenyl-1,3,5-triazine</strong> and 24.7 mg (0.021 mmol) of tetrakis(triphenylphosphine)palladium were suspended in a mixed solvent composed of 80 mL of toluene and 10 mL of ethanol, and the resultant suspension was heated to 60C. To the suspension, 8.56 mL (8.56 mmol) of an aqueous 1M K2CO3 solution was gradually added dropwise, and the mixture was stirred for 3 hours. Then the mixture was cooled to room temperature, and 0.64 g (3.21 mmol) of 4-(2-pyridyl)phenylboronic acid wad added. Then the mixture was heated to 70C and maintained at that temperature for 3 hours while being stirred. Then the reaction mixture was cooled to room temperature, and was then distilled under a reduced pressure to remove all volatile materials. Methanol was added to the concentrate, and the thus-deposited solid was collected by filtration. The obtained crude product was purified by silica gel chromatography using a hexane/chloroform (1:2) mixed solvent as an eluent to give 0.61 g of the target 4,6-diphenyl-2-[5-(1-naphthyl)-4'-(2-pyridyl)biphenyl-3-yl]-1,3,5-triazine as a white solid (yield: 49%). 1H-NMR(CDCl3):delta.7.32(t,J=6.5Hz,1H),7.53(t,J=6.9Hz,1H),7.57-7.68(m,10H),7.83-7.87(m,2H),7.98(d,J=8.4Hz,2H),8.00-8.05(m,2H), 8.07(s,1H),8.23(d,J=6.7Hz,2H),7.79(d,J=6.5Hz,1H),8.82(d,J=8.5Hz, 4H),8.93(s,1H),9.18(s,1H). The obtained triazine compound exhibited a Tg of 107C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium carbonate;tetrakis(triphenylphosphine) palladium(0); In ethanol; toluene; at 50℃; for 18h;Inert atmosphere;Product distribution / selectivity; | In a stream of argon, 0.95 g (4 mmol) of 9,9-dimethyl-2-fluoreneboronic acid, 1.87 g (4 mmol) of <strong>[1073062-59-5]2-(3,5-dibromophenyl)-4,6-diphenyl-1,3,5-triazine</strong> and 46.2 mg (0.04 mmol) of tetrakis(triphenylphosphine)palladium were suspended in a mixed solvent composed of 150 mL of toluene and 20 mL of ethanol, and the resultant suspension was heated to 50C. To the suspension, 12 mL (12 mmol) of an aqueous 1M K2CO3 solution was gradually added dropwise, and the mixture was stirred for 18 hours. The resultant reaction mixture was cooled to room temperature, and then, 1.19 g (6 mmol) of 4- (2-pyridyl)phenylboronic acid and 12 mL (12 mmol) of an aqueous 1M K2CO3 solution were added to the reaction mixture. The resultant mixture was heated to 60C, and maintained at that temperature for 2 hours while being stirred. The obtained reaction mixture was cooled to room temperature, and then distilled under a reduced pressure to remove all volatile materials. Methanol was added to the concentrate, and the thus-deposited solid was collected by filtration. The obtained crude product was purified by silica gel chromatography using a hexane/chloroform (1:2) mixed solvent as an eluent to give 1.61 g of the target 2-[5-(9,9-dimethylfluoren-2-yl)-4'-(2-pyridyl)biphenyl-3-yl]-4,6-diphenyl-1,3,5-triazine as a white solid (yield: 61.5%). 1H-NMR(CDCl3):delta.1.63(s,6H),7.31(dd,J=7.0,4.8,1H),7.38-7.44 (m,2H),7.52(d,J=6.5,H),7.60-7.68(m,6H),7.81-7.88(m,5H),7.93(d,J= 7.8,1H),7.98(d,J=8.5,2H),8.17(s,H),8.23(d,J=8.5,2H),8.78(d,J=4.8, 1H),8.85(d,J=8.1,4H),9.07(s,2H). The obtained triazine derivative exhibited a Tg of 118C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
81% | With sodium hydroxide;bis-triphenylphosphine-palladium(II) chloride; In tetrahydrofuran; at 70℃; for 3h;Inert atmosphere; Reflux; | In a stream of argon, 1.26 g (5.13 mmol) of 1-pyreneboronic acid, 1.00 g (2.14 mmol) of <strong>[1073062-59-5]2-(3,5-dibromophenyl)-4,6-diphenyl-1,3,5-triazine</strong> and 60.1 mg (0.081 mmol) of dichlorobis(triphnylphosphine)palladium were suspended in 75 mL of tetrahydrofuran, and the temperature of the obtained suspension was elevated to 70C. 4.01 mL (16.1 mmol) of an aqueous 4N NaOH solution was gradually added dropwise to the suspension, and the obtained mixture was distilled under reflux for 3 hours. The resultant reaction mixture was left to stand to room temperature, and then distilled under a reduced pressure to remove all volatile materials. Methanol was added to the concentrate, and the thus-deposited solid was collected by filtration. The thus-obtained crude product was recrystallized from o-xylene to give 1.23 g of the target 2-[3,5-di(1-pyrenyl)-phenyl]-4,6-diphenyl-1,3,5-triazine as grayish white solid (yield: 81%). 1H-NMR(CDCl3):delta.7.55(t,J=7.0Hz,4H),7.60(t,J=7.1Hz,2H),8.08 (t,J=7.6,2H),8.11-8.21(m,7H),8.24(d,J=7.5Hz,2H),8.27(d,J=8.7Hz, 2H),8.31(d,J=8.1Hz,2H),8.38(d,J=7.8Hz,2H),8.48(d,J=9.3Hz,2H),8.80 (d,J=7.2Hz,4H),9.20(s,2H). The melting point and Tg of the obtained compound are shown in Table 1, below. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium carbonate;tetrakis(triphenylphosphine) palladium(0); In ethanol; toluene; at 60℃; for 3h;Inert atmosphere; | In a stream of argon, 0.53 g (2.14 mmol) of 1-pyreneboronic acid, 1.00 g (2.14 mmol) of <strong>[1073062-59-5]2-(3,5-dibromophenyl)-4,6-diphenyl-1,3,5-triazine</strong> and 24.7 mg (0.0214 mmol) of tetrakis(triphenylphosphine)palladium were-suspended in a mixed solvent composed of 80 mL of toluene and 10 mL of ethanol, and the resultant suspension was heated to 60C. To the suspension, 8.56 mL (8.56 mmol) of an aqueous 1M K2CO3 solution was gradually added dropwise, and the mixture was stirred for 3 hours. Then the mixture was cooled to room temperature, and 0.64 g (3.21 mmol) of 4-(2-pyridyl)phenylboronic acid wad added. Then the mixture was heated to 70C and maintained at that temperature for 3 hours while being stirred. Then the reaction mixture was cooled to room temperature, and was then distilled under a reduced pressure to remove all volatile materials. Methanol was added to the concentrate, and the thus-deposited solid was collected by filtration. The obtained crude product was purified by silica gel chromatography using a hexane/chloroform (1:2) mixed solvent as an eluent to give 0.37 g of the target 4,6-diphenyl-2-[5-(1-pyrenyl)-4'-(2-pyridyl)biphenyl-3-yl]-1,3,5-triazine as a white solid (yield: 26%). 1H-NMR(CDCl3):delta.7.35(brs,1H),7.57-7.65(m,6H),7.86-7.91(m, 2H),8.03(d,J=8.4Hz,2H),8.08(t,J=7.6Hz,1H),8.13(d,J=9.3Hz,1H),8.18 -8.29(m,8H),8.33(d,J=9.3Hz,1H),8.37(d,J=7.8Hz,1H),8.80(d,J=4.8Hz, 1H),8.83(d,J=7.9Hz,4H),9.07(s,1H),9.23(s,1H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
43% | With tri-tert-butyl phosphine; sodium hydroxide;palladium diacetate; In tetrahydrofuran; toluene; at 70℃; for 5h;Inert atmosphere; Reflux; | In a stream of argon, 1.00 g (3.28 mmol) of 9-(4,4,5,5-tetramethyl-1,3,2-dioxabororan-2-yl)anthracene, 0.64 g (1.37 mmol) of <strong>[1073062-59-5]2-(3,5-dibromophenyl)-4,6-diphenyl-1,3,5-triazine</strong>, 15.38 mg (0.069 mmol) of palladium acetate, and 0.21 mL of a toluene solution containing 0.21 mmol of tri-tert-butylphosphine were suspended in 65 mL of tetrahydrofuran, and the temperature of the obtained suspension was elevated to 70C. 2.57 mL (10.3 mmol) of an aqueous 4N NaOH solution was gradually added dropwise to the suspension, and the obtained mixture was distilled under reflux for 3 hours. The resultant reaction mixture was left to stand to room temperature, and then distilled under a reduced pressure to remove all volatile materials. Methanol was added to the concentrate, and the thus-deposited solid was collected by filtration. The thus-obtained crude product was purified by silica gel chromatography using a hexane/chloroform (5:1-2:1) mixed solvent as an eluent to give 0.39 g of the target 2-[3,5-di(9-anthryl)phenyl]-4,6-diphenyl-1,3,5-triazine as white solid (yield: 43%). 1H-NMR(CDCl3):delta.7.49-7.57(m,14H),7.82(s,1H),8.04(d,J=8.7Hz, 4H),8.13(d,J=8.2Hz,4H),8.61(s,2H),8.72(d,J=8.7Hz,4H),9.08(s,2H). The melting point and Tg of the obtained compound are shown in Table 1, below. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium carbonate;tetrakis(triphenylphosphine) palladium(0); In ethanol; toluene; at 60℃; for 3h;Inert atmosphere; | In a stream of argon, 0.98 g (3.21 mmol) of 9-(4,4,5,5-tetramethyl-1,3,2-dioxabororan-2-yl)anthracene, 1.50 g (3.21 mmol) of <strong>[1073062-59-5]2-(3,5-dibromophenyl)-4,6-diphenyl-1,3,5-triazine</strong> and 37.1 mg (0.032 mmol) of tetrakis(triphenylphosphine)palladium were suspended in a mixed solvent composed of 100 mL of toluene and 20 mL of ethanol, and the resultant suspension was heated to 60C. To the suspension, 9.63 mL (9.63 mmol) of an aqueous 1M K2CO3 solution was gradually added dropwise, and the mixture was stirred for 3 hours. Then the mixture was cooled to room temperature, and 0. 96 g (4.82 mmol) of 4-(2-pyridyl)phenylboronic acid and 6.42 mL (6.42 mmol) of an aqueous 1M K2CO3 solution were added. Then the mixture was heated to 60C and maintained at that temperature for 17 hours while being stirred. Then the reaction mixture was cooled to room temperature, and was then distilled under a reduced pressure to remove all volatile materials. Methanol was added to the concentrate, and the thus-deposited solid was collected by filtration. The obtained crude product was purified by silica gel chromatography using a hexane/chloroform (1:2) mixed solvent as an eluent to give 0.68 g of the target 2- [5- (9-anthryl) -4'-(2-pyridyl)biphenyl-3-yl]-4,6-diphenyl-1,3,5-triazine as a white solid (yield: 33%). 1H-NMR(CDCl3):delta.7.34(brs,1H),7.44(t,J=7.6Hz,2H),7.53-7.64 (m,9H),7.85-7.88(m,4H),8.01(d,J=7.6Hz,2H),8.03(s,1H),8.16(d,J=8.5 Hz,2H)8.23(d,J=8.3Hz,2H),8.64(s,1H),8.79(d,J=5.6Hz,4H),8.89(s, 1H),9.31(s,1H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
64% | In a stream of argon, 3.34 g of 3,5-di(2-pyridyl)bromobenzene was dissolved in 43 mL of tetrahydrofuran, and then, 7.6 mL of a 1. 58M buthyllithium hexane solution was added dropwise at -78C to the obtained solution. The obtained mixture was stirred at -78C for 15 minutes, and 3.24 g of dichloro(tetramethylethylenediamine)zinc was added to the mixture. The temperature of the obtained mixture was elevated to room temperature, and stirred for 30 minutes. To the obtained mixture, 2.00 g of 2-(3,5-dibromophenyl)-4,6-diphenyl-1,3,5-trizine and 98.9 mg of tetrakis(triphenylphosphine)palladium were added, and-the obtained mixture was distilled under reflux for 19 hours. The resultant reaction mixture was cooled to room temperature, and then distilled under a reduced pressure to remove all volatile materials. Methanol was added to the concentrate, and the thus-deposited solid was collected by filtration. The thus-obtained crude product was purified by silica gel chromatography using chloroform as an eluent to give 2.10 g of the target 4, 6-diphenyl-2-[3,5,3",5"-tetra(2-pyridyl)-(1,1':3',1"-terphenyl-5'-yl)-1,3,5-triazine as a white solid (yield: 64%). 1H-NMR(CDCl3):delta7.32(dd,J=6.2,6.1,4H)7.55-7.68(m,6H)7.85 (t,J=7.7Hz,4H),8.01(5,J=8.0Hz,4H),8.33(s,1H),8.51(s,4H),8.76(s, 2H),8.80(d,J=4.8,4H),8.85(d,J=8.0Hz,4H),9.14(s,2H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
38% | With caesium carbonate; XPhos;palladium diacetate; In tetrahydrofuran; for 48h;Inert atmosphere; Reflux; | In a stream of argon, 542 mg of 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxabororan-2-yl)biphenyl-3-yl]pyridine, 329 mg of <strong>[1073062-59-5]2-(3,5-dibromophenyl)-4,6-diphenyl-1,3,5-triazine</strong>, 494 mg of cesium carbonate, 6.20 mg of palladium acetate and 26.3 mg of 2-dicyclohexylphosphino-2',4',6'-triisopropylbiphenyl were suspended in 20 mL of tetrahydrofuran, and the obtained mixture was distilled under reflux for 48 hours. The resultant reaction mixture was left to stand to room temperature, and then distilled under a reduced pressure to remove all volatile materials. Methanol was added to the concentrate, and the thus-deposited solid was collected by filtration. The thus-obtained crude product was purified by silica gel chromatography using a hexane/chloroform (1:1) mixed solvent as an eluent to give 200 mg of the target 2,4-diphenyl-6-[5',5"'-di(2-pyridyl)-1,1':3',1":3",1"':3"',1"'-quinquephenyl-5 "-yl]-1,3,5-triazine as a white powder (yield: 38%). 1H-NMR(CDCl3):delta7.22(ddd,J=7.4,2.4,1.1Hz,2H),7.34(tt,J=7.4, 1.2Hz,2H),7.42-7.54(m,10H),7.72-7.76(m,6H),7.84(dt,J=8.0,1.0Hz, 2H),7.98(dt,J=1.7Hz,2H),8.17(t,J=1.8Hz,1H),8.25(t,J=1.6Hz,2H), 8.30(t,J=1.6Hz,2H),8.69(ddd,J=4.8,0.90,0.88Hz,2H),8.74(dd, J=8.1, 1.6Hz,4H),9.02(d,J=1.7Hz,2H). 13C-NMR(CDCl3):delta121.0(CH×2),122.5(CHv2),125.3(CH×2),125.4 (CH×2),127.15(CH×2),127.23(CH×2),127.6(CH×4),127.7(CH×2),128.7(CH ×4),128.9(CH×4),129.2(CH×4),130.9(CH×4),132.6(CH),136.2(quart. ×2),136.9(CH),137.7(quart.),140.8(quart.×2),141.0(quart.×2),142.2 (quart.×2),142.60(quart.×2),142.62(quart.×2),149.9(CH),157.3 (quart.×2),171.8(quart.),171.9(quart.×2). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium carbonate;tetrakis(triphenylphosphine) palladium(0); In ethanol; toluene; at 50℃; for 2h;Inert atmosphere;Product distribution / selectivity; | In a stream of argon, 77.6 mg (0.167 mmol) of 2-phenanthreneboronic acid, 37 mg (0.167 mmol) of <strong>[1073062-59-5]2-(3,5-dibromophenyl)-4,6-diphenyl-1,3,5-triazine</strong> and 5.78 mg (0.0050 mmol) of tetrakis(triphenylphosphine)palladium were suspended in a mixed solvent composed of 7 mL of toluene and 0.8 mL of ethanol, and the resultant suspension was heated to 50C. To the suspension, 0.50 mL (0.50 mmol) of an aqueous 1M K2CO3 solution was gradually added dropwise, and the mixture was stirred for 2 hours. The resultant reaction mixture was cooled to room temperature, and then, 49.8 mg (0.25 mmol) of 4- (2-pyridyl)phenylboronic acid and 0.50 mL (0.50 mmol) of an aqueous 1M K2CO3 solution were added to the reaction mixture. The resultant mixture was heated to 60C, and maintained at that temperature for 17 hours while being stirred. The obtained reaction mixture was cooled to room temperature, and then distilled under a reduced pressure to remove all volatile materials. Methanol was added to the concentrate, and the thus-deposited solid was collected by filtration. The obtained crude product was purified by silica gel chromatography using a hexane/chloroform (1:2) mixed solvent as an eluent to give 30 mg of the target 4,6-diphenyl-2-[5-(2-phenanthryl)-4'-(2-pyrimidyl)biphenyl-3-yl]-1,3,5-triazine as a white solid (yield: 28%). 1H-NMR(CDCl3):delta.7.26-7.30(m,1H),7.52-7.66(m,7H),7.69-7.72 (m,1H),7.77-7.85(m,3H),7.89(d,J=8.9Hz,1H),7.95(t,J=7.1Hz,1H),7.96 (d,J=8.5Hz,2H),8.11(d,J=8.5Hz,2H),8.20(d,J=8.6Hz,2H),8.24(s,1H), 8.29(s,1H),8.74-8.76(m,2H),8.81(d,J=Hz,2H),8.82(d,J=Hz,2H),8.84 (d,J=8.8Hz,1H),9.06(s,1H),9.12(s,1H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium carbonate;tetrakis(triphenylphosphine) palladium(0); In ethanol; toluene; at 50℃; for 3h;Inert atmosphere;Product distribution / selectivity; | In a stream of argon, 185 mg (0.644 mmol) of 9,9-dimethyl--2-benzo(c)fluoreneboronic acid, 300 mg (0.644 mmol) of <strong>[1073062-59-5]2-(3,5-dibromophenyl)-4,6-diphenyl-1,3,5-triazine</strong> and 7.44 mg (0.00644 mmol) of tetrakis(triphenylphosphine)palladium were suspended in a mixed solvent composed of 24 mL of toluene and 3 mL of ethanol, and the resultant suspension was heated to 50C. To the suspension, 1.93 mL (1.93 mmol) of an aqueous 1M K2CO3 solution was gradually added dropwise, and the mixture was stirred for 3 hours. The resultant reaction mixture was heated to 80C and further stirred for 3 hours. The reaction mixture was cooled to room temperature, and then, 256 mg (1.29 mmol) of 4-(2-pyridyl)phenylboronic acid and 2.90 mL (2.90 mmol) of an aqueous 1M K2CO3 solution were added to the reaction mixture. The resultant mixture was heated to 80C, and maintained at that temperature for 24 hours while being stirred. The obtained reaction mixture was cooled to room temperature, and then distilled under a reduced pressure to remove all volatile materials. Methanol was added to the concentrate, and the thus-deposited solid was collected by filtration. The obtained crude product was purified by silica gel chromatography using a hexane/chloroform (1:2) mixed solvent as an eluent to give 172 mg of the target 2-[5-(9,9-dimethylbenzo(c)fluoren-2-yl)-4'-(2-pyridyl)biphenyl-3-yl]-4,6-diphenyl-1,3,5-triazine as a white solid (yield: 38.0%). 1H-NMR(CDCl3):delta.1.63(s,6H),7.25-7.29(m,1H),7.42(t,J=7.4Hz, 1H),7.49-7.64(m,9H),7.69-7.73(m,1H),7.74(s,1H),7.79(t,J=8.1Hz, 1H),7.83(d,J=7.7Hz,1H),7.97(d,J=8.7Hz,2H),8.08(s,1H),8.11(d,J=7.8 Hz,1H),8.20(d,J=8.6Hz,2H),8.43(d,J=7.8Hz,1H),8.75(d,J=4.9Hz,1H), 8.79(d,J=8.3Hz,2H),8.80(d,J=8.1Hz,2H),8.91(d,J=8.5Hz,1H),8.94(s, 1H),9.18(s,1H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In ethanol; water; toluene; at 60℃; for 5h;Inert atmosphere; | In a stream of argon, 1.00 g (2.19 mmol) of <strong>[1073062-59-5]2-(3,5-dibromophenyl)-4,6-diphenyl-1,3,5-triazine</strong>, 290 mg (2.91 mmol) of phenylboronic acid and 130 mg (0.107 mmol) of tetrakis(triphenylphosphine)palladium were suspended in a toluene (50 mL)/ethanol (50 mL) mixed solvent, and the suspension was heated to 60C. 3.5 mL (3.53 mmol) of an aqueous 1.0 M potassium carbonate solution was gradually dropwise added to the mixture, and the mixture was stirred at that temperature for 5 hours. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In ethanol; toluene; at 60℃; for 5h;Inert atmosphere; | In a stream of argon, 2.89 g (6.19 mmol) of <strong>[1073062-59-5]2-(3,5-dibromophenyl)-4,6-diphenyl-1,3,5-triazine</strong>, 1.87 g (6.80 mmol) of 4'-(2-pyridyl)-3-biphenylylboronic acid and 357 mg (0.309 mmol) of tetrakis(triphenylphosphine)palladium were suspended in a toluene (100 mL) /ethanol (35 mL) mixed solvent, and the suspension was heated to 60C. 9.3 mL (9.28 mmol) of an aqueous 1.0 M potassium carbonate solution was gradually dropwise added to the mixture, and the mixture was stirred at that temperature for 5 hours. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In ethanol; water; toluene; at 40℃; for 18h;Inert atmosphere; | In a stream of argon, 0.500 g (1.07 mmol) of <strong>[1073062-59-5]2-(3,5-dibromophenyl)-4,6-diphenyl-1,3,5-triazine</strong>, 233 mg (1.17 mmol) of 4-biphenylylboronic acid and 61.8 mg (0.0537 mmol) of tetrakis(triphenylphosphine)palladium were suspended in a toluene (20 mL)/ethanol (6 mL) mixed solvent, and the suspension was heated to 40C. 1.6 mL (1.61 mmol) of an aqueous 1.0 M potassium carbonate solution was gradually dropwise added to the mixture, and the mixture was stirred at that temperature for 18 hours. | |
<strong>[1073062-59-5]2-(3,5-dibromophenyl)-4,6-diphenyl-1,3,5-triazine</strong> 2.00g (4.28mmol),4-biphenylboronic acid 0.85g (4.29mmol), tetrahydrofuran 20mL,tetrakis(triphenylphosphine) palladium 49.5mg (0.043mmol) were added to a 100mLfour neck flask, and heated at 60C under a nitrogen atmosphere for 10min. 8.9g 20% potassium carbonate aqueous solutionwas dropped into this solution. (potassium carbonate, 1.77g (12.8mmol)), andleft to further react at 70C for 5hrs.Reaction mixture was cooled to room temperature after the reaction hadended. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
79% | With potassium phosphate; palladium diacetate; XPhos; In 1,4-dioxane; water; at 60 - 80℃; for 6h;Inert atmosphere; | Under an argon atmosphere, 2- (3,5-dibromophenyl) -4,6-diphenyl-1,3,5-triazine (1.00g, 2.05mmol), 2- methyl-6- [4- (4, 4,5,5- tetramethyl-1,3,2-dioxaborolan-2-yl) phenyl] pyridine (1.45g, 4.93mmol), palladium acetate (23.0mg, 0.10mmol), and 2-dicyclohexyl phosphino-2 ', 4', 6'-triisopropyl biphenyl (97.7mg, 0.205mmol) suspended in 1,4-dioxane (30 mL), and heated to 60 C.. After dropping slowly to this 1.0M- tripotassium phosphate aqueous solution (9.8mL), the temperature was raised to 80 , and the mixture was stirred for 6 hours. After cooling, the white solid was separated by filtration. The resulting crude product was purified by recrystallization (toluene) to give 2- [4,4 'of the object' - bis (6-methylpyridin-2-yl) -1,1 '; 3', 1 " - terphenyl-5'-yl] -4,6-diphenyl-1,3,5-triazine (compound A-9)To give a white solid (yield 861 mg, 79% yield). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
80% | With bis-triphenylphosphine-palladium(II) chloride; potassium phosphate; In 1,4-dioxane; at 110℃; for 15h;Inert atmosphere; | Under an argon atmosphere, 2- (3,5-dibromophenyl) -4,6-diphenyl-1,3,5-triazine (1.56g, 3.33mmol), 2,6- dimethyl-4- [4- ( 4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) phenyl] pyridine (3.09 g, 10.0 mmol), and dichlorobis (triphenylphosphine) palladium (93.5 mg, 0 .133mmol) was suspended in 1,4-dioxane (100 mL), and heated to 110 C.. It was added dropwise slowly thereto 1.0M- tripotassium phosphate solution (20 mL), and stirred for 15 hours. After cooling, the white solid was separated by filtration. The resulting crude product was purified by recrystallization (toluene), the desired product2- [4,4 '' - bis (2,6-dimethyl-pyridin-4-yl) -1,1 '; 3', 1 "- terphenyl-5'-yl] -4,6-diphenyl -1 , 3,5-triazine (compound A-16)To give a white solid (Yield 1.78g, 80% yield). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
54% | With potassium phosphate; palladium diacetate; XPhos; In 1,4-dioxane; at 60 - 80℃; for 4h;Inert atmosphere; | Under an argon atmosphere, 2- (3,5-dibromophenyl) -4,6-diphenyl-1,3,5-triazine (800mg, 1.64mmol), 2- methyl-5- [4- (4,4, 5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) phenyl] pyridine (1.11g, 3.78mmol),Palladium acetate (18.4g, 0.0820mmol), and 2-dicyclohexylphosphino-2 ', 4', 6'-triisopropyl biphenyl (78.0mg, 0.164mmol) in 1,4-dioxane (16mL) suspended, heated to 60 . After dropping slowly to this 1.0M- tripotassium phosphate solution (7.87mL), the temperature was raised to 80 , and the mixture was stirred for 4 hours. After cooling, the white solid was separated by filtration. The resulting crude product was purified by recrystallization (chloroform), the desired product2- [4,4 '' - bis (6-methylpyridin-3-yl) -1,1 '; 3', 1 '' - terphenyl-5'-yl] -4,6-diphenyl-1, 3,5-triazine(Compound A-17)To give a white solid (yield 566 mg, 54% yield). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
66% | With bis-triphenylphosphine-palladium(II) chloride; potassium phosphate; In 1,4-dioxane; water; for 23h;Inert atmosphere; Reflux; | Under an argon atmosphere, 2- (3,5-dibromophenyl) -4,6-diphenyl-1,3,5-triazine (935mg, 2.0mmol), 4,6- dimethyl-2- [4- (4, 4,5,5- tetramethyl-1,3,2-dioxaborolan-2-yl) phenyl] pyrimidine (1.49 g, 4.8 mmol), and dichlorobis (triphenylphosphine) palladium (56.2mg, 80.mumol ) were weighed, 1.0M- tripotassium phosphate aqueous solution(9.6mL, 9.6mmol) was suspended in and 1,4-dioxane (100 mL). The mixture was heated to reflux for 23 hours. After allowing the mixture to cool, it was evaporated under reduced pressure a low boiling point components. Hexane was added, and the precipitated solid was filtered off and washed with water, methanol, a solid with hexane. To the resulting crude product, in addition alumina (1.5 g) chloroform (50 mL), and stirred heated for 0.5 h at 60 C.. The suspension was filtered hot, the filtrate was concentrated in vacuo to give a solid object in the recrystallized (toluene) to2- [4,4 '' - bis (4,6-dimethyl-pyrimidin-2-yl) -1,1 ': 3', 1 '' - terphenyl-5'-yl] -4,6-diphenyl - white solid 1,3,5-triazine (compound a-1)It was obtained (yield 1.07 g, 66% yield). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
63% | With palladium diacetate; potassium carbonate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; In water; toluene; for 12h;Reflux; Inert atmosphere; | In 500mL three-neck flask, was added 4,6-diphenyl-triazin-2-boronic acid pinacol ester (17.3g, 0.05mol), 3,5- dibromo iodobenzene (20.0g, 0.055mol), palladium acetate (0.22g, 0.001mol), 4,5- bis diphenylphosphino 9,9-dimethyl xanthene (0.58g, 0.001mol), potassium carbonate (16.5g, 0.12mol), toluene (160 mL of) , deionized water (50 mL), under nitrogen, warmed to reflux, the reaction incubated 12h, reduced to 25 , liquid separation, 150 mL toluene and the organic phase was extracted once, and the combined organic phase was stripped of solvent, the resulting crude product through silica gel column chromatography purification by volume eluent petroleum ether: ethyl acetate = 2: 1, to give 2,4-diphenyl-6- (3,5-dibromophenyl) triazine 14.7g, 63% yield |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
67% | With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In tetrahydrofuran; water; at 70℃; for 22h;Inert atmosphere; | Under an argon stream,2- (3,5-dibromophenyl) -4,6-diphenyl-1,3,5-triazine (2.00 g, 4.28 mmol),3 - {(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) -p-terphenyl (3.97 g, 11.13 mmol)Tetrakis (triphenylphosphine) palladium (148.4 mg, 0.13 mmol)It was suspended in tetrahydrofuran (43 mL)A 2 M potassium carbonate aqueous solution (7.0 mL, 13.9 mmol) was added dropwise,And the mixture was stirred at 70 C. for 22 hours.After cooling to room temperature, methanol (50 mL) was added and the precipitated solid was filtered off. The resulting solid was washed with water (50 mL), methanol (50 mL), hexane (50 mL). This solid was purified by recrystallization three times (toluene)The desired 2-(1,1':4',1'':3'',1''':3''',1'''':3'''',1''''':4''''',1''''''-septiphenyl-5'''-yl)-4,6-diphenyl-1,3,5-triazine (Compound A-68) as a white solid (Yield 2.19 g, yield 67%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
69% | With palladium diacetate; potassium carbonate; XPhos; In tetrahydrofuran; water; at 75℃; for 67h;Inert atmosphere; | Under an argon stream,2- (3,5-dibromophenyl) -4,6-diphenyl-1,3,5-triazine (4.00 g, 8.56 mmol),4,4,5,5-tetramethyl-2- (2-phenylnaphthyl-6-yl) -1,3,2-dioxaborolane (7.35 g, 22.26 mmol)Palladium acetate (77.2 mg, 0.34 mmol),And 2-dicyclohexylphosphino-2 ', 4', 6'-triisopropylbiphenyl (0.327 g, 0.69 mmol)It was suspended in tetrahydrofuran (500 mL)A 2 M potassium carbonate aqueous solution (22.0 mL, 44.0 mmol) was added dropwise,And the mixture was stirred at 75 C. for 67 hours.After allowing to cool to room temperature, the solvent was concentrated under reduced pressure. Water (500 mL) was added to the resulting slurry, and the precipitated solid was filtered off. The resulting solid was washed with water (100 mL), methanol (100 mL), hexane (100 mL). This solid was purified by recrystallization (toluene)The purpose of 2-[3,5-di(2-phenylnaphthyl-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (Compound A-143) as a white solid (Yield 4.23 g, 69% yield) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
80% | With sodium hydroxide; In ethanol; for 12h;Reflux; | Compound 2-1 (0.2 g, 0.59 mmol), benzamidine hydrochloride (0.2 g, 1.3 mmol) and NaOH (0.05 g, 1.3 mmol) were added to ethanol (2 ml) and refluxed for 12 hours. Washed with water and ethanol to obtain Compound 2-2 (0.2 g, 80%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
73% | With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In ethanol; water; toluene; for 2h;Reflux; | Compound 2-2 (7.0 g, 15.0 mmol) and 3-pyridineboronic acid pinacol ester (3.38 g, 16.5 mmol) was added to an aqueous solution (15 ml) of K2CO3 (4.1 g, 30.0 mmol) and dissolved in a mixed solvent toluene (140 ml) and ethanol (21 ml), followed by bubbling for 30 minutes. Tetrakis (triphenylphosphine) palladium (0) (Pd (PPh3) 4, 0.2 g, 0.2 mmol) was added to the mixture and refluxed for 2 hours. After cooling to room temperature, the mixture was extracted with ethyl acetate, and EA (ethylacetate) and Hx (= 1: 1) to obtain Compound 2-3 (4.9 g, 73%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
60% | With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In ethanol; water; toluene; for 2h;Reflux; | Compound 2-2 (7.0 g, 15.0 mmol) and 3-pyridineboronic acid pinacol ester (3.38 g, 16.5 mmol), An aqueous solution (15 ml) of K2CO3 (4.1 g, 30.0 mmol) and toluene (140 ml) and ethanol (21 ml), followed by bubbling for 30 minutes. Tetrakis (triphenylphosphine) palladium (0) (Pd (PPh3) 4, 0.2 g, 0.2 mmol) was added to the mixture and refluxed for 2 hours.The mixture was cooled to room temperature, extracted with ethyl acetate, and then subjected to column chromatography using EA: Hx (= 1: 1) to obtain Compound 7 (4.2 g, 60%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In ethanol; toluene; at 100℃; | (3,5-dibromophenyl) boronic acid and 2-chloro-4,6-diphenyl-1,3,5-triazine in the presence of tetrakis (triphenylphosphine) palladium and potassium carbonate in toluene, ethanol, , And the mixture was heated and stirred at 100 C. to obtain 2- (3,5-dibromo) -4,6-diphenyl-1,3,5-triazine |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With tris-(dibenzylideneacetone)dipalladium(0); tri-tert-butyl phosphine; In 5,5-dimethyl-1,3-cyclohexadiene; at 140℃; | (3,5-dibromophenyl) boronic acid and 2-chloro-4,6-diphenyl-1,3,5-triazine in the presence of tetrakis (triphenylphosphine) palladium and potassium carbonate in toluene, ethanol, , And the mixture was heated and stirred at 100 C. to obtain 2- (3,5-dibromo) -4,6-diphenyl-1,3,5-triazine.Next, 2- (3,5-dibromo) -4,6-diphenyl-1,3,5-triazine and diphenylamine are reacted with tris (dibenzylideneacetone) dipalladium, tri (t-butyl) phosphine, t- The mixture was heated and stirred in xylene at 140 C. in the presence of sodium to obtain a crude product of pi-conjugated compound T-25. Thereafter, column chromatography, recrystallization, and sublimation purification were carried out to obtain a high purity product of the pi-conjugated compound T-25. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
67% | With tris-(dibenzylideneacetone)dipalladium(0); tri-tert-butyl phosphine; sodium t-butanolate; In toluene; at 110℃; for 4h;Inert atmosphere; | Under a nitrogen stream4- (2- (3,5-dibromophenyl) -4,6-diphenyl-1,3,5-triazine7.9 g (16.9 mmol) of1H-benzo [d] [1,2,3] triazole 2.4 g (20.2 mmol), 0.8 g (5 mol%) of Pd2 (dba) 3, tri-tert-butylphosphine 0.2 g (0.8 mmol) and5.0 g (50.6 mmol) of sodium tert-butoxide and 100 ml of toluene were added, and the mixture was stirred at 110 C for 4 hours.After the reaction was completed, the organic layer was separated with methylene chloride and then water was removed using MgSO4. The residue was purified by column chromatography to obtain 5.7 g (11.3 mmol, yield 67%) of the desired compound A10. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
67% | With palladium catalyst; In toluene; at 110℃; for 3h;Inert atmosphere; | Under a nitrogen stream2- (3,5-dibromophenyl) -4,6-diphenyl-1,3,5-triazine 7.8 g (16.9 mmol) of 1,1-dimethyl-1H-inden-5-ylboronic acid 3.8 g (20.2 mmol) of1.0 g (5 mol%) of Pd (PPh3) 4 and potassium carbonate (7.0 g, 50.6 mmol) 80 ml / 40 ml / 40 ml of Toluene / H 2 O / Ethanol was added, and the mixture was stirred at 110 C for 3 hours.After completion of the reaction, the organic layer was separated using methylene chloride, and water was removed using MgSO4.After removing the solvent of the organic layer, the residue was purified by column chromatography to obtain the target compound A16 (6.0 g, 11.3 mmol, yield 67%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
65% | With tris-(dibenzylideneacetone)dipalladium(0); tri-tert-butyl phosphine; sodium t-butanolate; In toluene; at 110℃; for 4h;Inert atmosphere; | Under a nitrogen stream 4- (2- (3,5-dibromophenyl) -4,6-diphenyl-1,3,5-triazine 7.9 (16.9 mmol)1H-indazole 2.4 g (20.2 mmol),0.8 g (5 mol%) of Pd2 (dba) 3,tri-tert-butylphosphine 0.2 g (0.8 mmol) andSodium tert-butoxide 5.0 g (50.6 mmol) and100 ml of toluene was added, and the mixture was stirred at 110 C for 4 hours.After the reaction was completed, the organic layer was separated with methylene chloride and then water was removed using MgSO4. The residue was purified by column chromatography to obtain 5.5 g of the target compound A4 (11.0 mmol, yield 65%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
30% | With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In ethanol; water; toluene; for 3h;Reflux; | <strong>[1073062-59-5]2-(3,5-dibromophenyl)-4,6-diphenyl-1,3,5-triazine</strong> (16.5g, 35mmol) and dibenzo[b,d]furan-4-ylboronic acid (5g, 24mmol), Tetrakis(triphenylphosphine)palladium (0) (1.4g, 1.1mmol), Potassium carbonate (9.8 g, 71 mmol) was added to 120 mL of toluene, 120 mL of ethanol and 120 mL of water, and the mixture was refluxed with stirring for about 3 hours. The resulting solid was filtered and then washed with 3 washes of water and 2 washes with methanol, followed by drying.The column was separated (eluent 100% hexane ? 100% dichloromethane) to remove impurities remove and 2-(3-bromo-5-(dibenzo[b,d]furan-4-yl)phenyl)-4,6-diphenyl-1,3,5-triazine to obtain a 4g (yield 30%). Here Bis (pinacolato)diboron (2.2g, 8.6mmol), [1,1'-Bis(diphenylphosphino)ferrocene]dichloropalladium (II) (0.26g, 0.36mmol), Dioxane 100 m was added to the potassium acetate (2.1 g, 22 mmol). After reflux stirring for 17 hours, the mixture was cooled to room temperature. The reaction solution was filtered through silica gel and Celite under reduced pressure to obtain a filtrate.2-bromo-1,10-phenanthroline (1.5g, 5.8mmol) in a filtrate, Tetrakis(triphenylphosphine)palladium (0) (0.3g, 0.26mmol), Potassium carbonate (2.4g, 17mmol) about 14 hours while the mixture was stirred under reflux. After cooling to room temperature, a silica gel adsorption column (eluent of hexane: dichloromethane = 9: 1 ? dichloromethane 100%) was obtained and obtained Washing the crude with dichloromethane and hexane to the compound 1-5 to give the 1.5g (yield 50%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
53% | With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In ethanol; water; toluene; for 3h;Reflux; | <strong>[1073062-59-5]2-(3,5-dibromophenyl)-4,6-diphenyl-1,3,5-triazine</strong> (19.8g, 42mmol) and (4-(pyrimidin-2-yl)phenyl)boronic acid (7g, 35mmol), Tetrakis(triphenylphosphine)palladium (0) (2.0 g, 1.8 mmol), Potassium carbonate (14.5g, 105mmol) in 175mL of toluene and 175mL of ethanol, 175mL of water and the mixture was stirred under reflux for about 3 hours.The resulting solid was filtered and then washed with 3 washes of water and 2 washes with methanol, followed by drying.Separation of the column (eluent: 100% hexane ? 100% dichloromethane) After removing impurities by 2- (5-bromo-4 '- (pyrimidin-2-yl) - [1,1'-biphenyl] -3-yl) -4,6-diphenyl-1,3,5- triazine to obtain a 10g (yield 53%). Bis(pinacolato)diboron (5.6 g, 22 mmol), [1,1'-bis(diphenylphosphino)ferrocene]dichloropalladium (II) (0.67 g, 0.92 mmol) Potassium acetate (5.4g, 55mmol) was added with 100m of Dioxane.After reflux stirring for 17 hours, the mixture was cooled to room temperature. The reaction solution was filtered through silica gel and Celite under reduced pressure to obtain a filtrate. 2-bromo-1,10-phenanthroline (4.4g, 17mmol) in a filtrate, Tetrakis (triphenylphosphine) palladium (0) (1g, 0.85mmol), Potassium carbonate (7g, 51mmol) was stirred at reflux for approximately 17 hours. After cooling to room temperature silica gel adsorption column (eluent hexane: dichloromethane = 9: 1 ? dichloromethane 100%) proceedsRecrystallization of the crude obtained in dichloromethane and hexane to obtain Compound 1-9 of 5g (yield 50%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In tetrahydrofuran; water at 65℃; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
38% | With tris-(dibenzylideneacetone)dipalladium(0); sodium t-butanolate at 130℃; Inert atmosphere; | 1.2 Step 2), the synthesis of intermediate S3-2 At room temperature, the intermediate S3-1 (60g, 128.4mmol), bis(4-isopropylphenyl)amine (81.4g, 321.1mmol), Pd2(dba)3(4.3g, 4.7mmol), s-Phos (3.8g, 9.4mmol), sodium tert-butoxide (60.66g, 631.2mmol), and xylene (1200ml) were added to a 3000ml single-neck flask, pumped with nitrogen three times, and then heated to 130°C for overnight reaction.Then the reaction solution was cooled to room temperature and filtered to obtain the filtrate. The filtrate was mixed with silica gel and concentrated, and column chromatography (PE:EA=100:1) was used to obtain 80g of crude product. The crude product was recrystallized with toluene/ethanol to obtain 40g of white solid, which is intermediate S3- 2. The yield is 38%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
73.2 % | With potassium phosphate; tetrakis(triphenylphosphine) palladium(0) In ethanol; water; toluene Reflux; | 23 Preparation Example 23: Synthesis of Compound 2-561 (LT20-35-486) In a one-neck 250 mL flask, 2-(3,5-dibromophenyl)-4,6-diphenyl-1,3,5-triazine (2-(3,5-dibromophenyl)-4,6-diphenyl -1,3,5-triazine) 5.0 g (10.7 mmol), (4'-cyano-[1,1'-biphenyl]-4-yl)boronic acid ((4'-cyano-[1,1 '-biphenyl]-4-yl)boronic acid) 5.0 g (22.5 mmol), Pd(PPh3)4, 618.4 mg (535.1 μmol), K3PO4, 9.1 g (42.8 mmol), toluene 60 mL, ethanol 30 mL and 15 mL of water were mixed, followed by reflux stirring for 12 hours.After the reaction was completed, the mixture was cooled to room temperature, filtered, washed with water and ethanol, and dried.The dried solid was dissolved in chloroform, purified by column chromatography (CHCl3:EA), and solidified with ethyl acetate to obtain 5.2 g (yield: 73.2%) of Compound 2-561 (LT20-35-486) as a white solid. |
Tags: 1073062-59-5 synthesis path| 1073062-59-5 SDS| 1073062-59-5 COA| 1073062-59-5 purity| 1073062-59-5 application| 1073062-59-5 NMR| 1073062-59-5 COA| 1073062-59-5 structure
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