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CAS No. : | 12112-67-3 | MDL No. : | MFCD00012414 |
Formula : | C16H24Cl2Ir2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | SHZHQWGWORCBJK-MIXQCLKLSA-L |
M.W : | 671.70 | Pubchem ID : | 6436381 |
Synonyms : |
Chloro-1,5-cyclooctadiene iridium(I) dimer
|
Num. heavy atoms : | 20 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.5 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 86.72 |
TPSA : | 0.0 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -4.38 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 8.48 |
Log Po/w (WLOGP) : | 6.72 |
Log Po/w (MLOGP) : | 5.17 |
Log Po/w (SILICOS-IT) : | 2.28 |
Consensus Log Po/w : | 4.53 |
Lipinski : | 2.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 1.0 |
Muegge : | 3.0 |
Bioavailability Score : | 0.17 |
Log S (ESOL) : | -9.35 |
Solubility : | 0.000000302 mg/ml ; 0.0000000004 mol/l |
Class : | Poorly soluble |
Log S (Ali) : | -8.35 |
Solubility : | 0.00000299 mg/ml ; 0.0000000045 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -1.1 |
Solubility : | 53.0 mg/ml ; 0.0789 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 3.76 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362+P364-P403+P233-P501 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | 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 |
---|---|---|
74% | With acetaldehyde In water at 80℃; for 6 h; Inert atmosphere | At room temperature (25 ° C)The lg content of 98percent of iridium chloride monohydrate (3. lmmol) and 5 g of deoxygenated water (obtained by bubbling argon lOmin) were charged into a reaction vessel filled with argon,The argon was replaced three times under reduced pressure and the temperature was raised to 80 ° C, 1.38 g of an aqueous acetaldehyde solution (acetaldehyde 12.5 mmol) having a mass content of 40percent1.4 g of 1,5-cyclooctadiene (12.7 mm) in a mass of 98percent, refluxed at 80 ° C for 6 h, the resulting mixture was cooled to room temperature and transferred to an ice-water bath (0 ° C ) Lh, followed by suction (2 ° C), washed with water (lg water, lg cold methanol) and dried (room temperature 25 ° C, 6 h) to give 0.77 g of a red solid. The yield was 74percent.The red solid was analyzed by NMR and the melting point of the red solid was determined. The solid is 1,5-cyclooctadiene Iridium chloride dimer, and the 1H-NMR spectrum of the prepared 1,5-cyclooctadiene Iridium chloride dimer is shown in Fig. Shows the 13C-NMR spectrum of the prepared 1,5-cyclooctadiene chloride iridium dimer |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78% | With benzaldehyde In water at 75℃; for 8 h; Inert atmosphere | At room temperature (25 ° C), lgMass content of 98percentIridium tetrachloride monohydrate(2. Smmol) and 7 g of deoxygenated water (obtained by bubbling in argon) were charged into argon-filled reaction vials and argon was purged three times under reduced pressure. The temperature was raised to 75 ° C and 0.918 mass of 98percent (8.S.), 0.978 mass of 98percent 1,5-cyclooctadiene (8. Smmol), refluxed at 75 ° C for 8 h, the resulting mixture was cooled to room temperature,Transfer to ice water (0 ° C) lh, followed by suction (2 ° C), water (lg water, lg cold methanol leaching) and drying (room temperature) to give red solid . The yield was 78percent. The red solid was analyzed by NMR and the melting point of the red solid was determined.The solid was determined to be 1,5-cyclooctadiene chloride iridium dimer. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
95.8% | at 130℃; for 4 h; Inert atmosphere | Weigh 7.5g (21.3mmol) iridium trichloride hydrate, and add into a 500 ml three-necked flask. Repeatedly pumping the vacuum nitrogen, to ensure that high-purity nitrogen atmosphere. Use injector to measure successively taking 150 ml anhydrous ethanol, 3.93 ml 1,5-cyclooctadiene (COD) and add it into the reactor. Stirring at room temperature condition the solid dissolves. Afterwards, the reactor is transferred to the oil bath pan, adjusting the reaction temperature to 130 °C, and keep the reaction temperature heating reflux reaction, the color of the solution in the reaction process by the dark brown gradually into a brick red, in the reaction process has the red crystal in the inner wall of the flask, After reacting for 4 hours, stop the reaction, natural cooling to room temperature, oxygen-free under the operation of filtering the reaction solution, then the injector for each injection 105 ml ice-cold absolute ethanol and washing the bottle for solid, repeating the above-mentioned washing process 3 times will be red solid after vacuum drying, weighing 6.85g, yield 95.8percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
33.4% | at 100℃; for 24 h; Inert atmosphere | A 100 mL two-necked round-bottomed flask was charged with 2.0g (5.67 mmol) of hydrated iridium trichloride(IrCl3.3H2O), 34.0 mL of ethyl alcohol, 17.0 mL of water and 6.0 mL of cyclooctadiene. A slow stream of nitrogenwas passed through the system, and the solution is stirred well at room temperature for a few minutes by means ofmagnetic stirring bar. The solution was refluxed at 100oC for 24 h. During this time it changes from dark red to yellowand iridium(I)-catalyst precipitates from the solution. The mixture was allowed to cool to room temperature and[Ir(cyclooctadiene)Cl]2 was collected quickly by filtration and washed quickly with ice-cold methanol to remove thelast traces of unreacted cyclooctene. After drying in vacuum at room temperature for 4 h, the yield of C was 33.4percent(668.1 mg). mp: >200 oC (decomp.). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | In tetrahydrofuran; at 20℃; for 0.166667h; | THF] (5 mL) was added to a mixture of [[(COD) IRCL] 2] (100 mg, 0.150 mmol) and phosphoramidite Ll (162 mg, 0.300 mmol) while stirring at room temperature. Formation of the product [ (COD) IrCl [(LL)]] was determined by [IH] and [31P] NMR spectroscopy to be complete within 10 min. The solvent was removed under vacuum, and the product was washed three times with 3 mL of pentane. The orange powder was dried under high vacuum overnight. Crystals suitable for X-ray diffraction were obtained by slow diffusion of pentane into a saturated solution of [[(COD) IRCL (LL)]] (1) in [CH2CL2.] Yield: 90 % (236 [MG). IH-NMR] (400.13 MHz, [CD2C12)] [8] 0.99 [(M,] 1H, COD), 1.17 [(M,] [1H,] COD), 1.68 (d, J= 7.0 Hz, 6H, CHCH3), 1.70 [(M,] 3H, COD), 1.87 [(M,] 1H, COD), 2.22 [(M,] 2H, COD), 2.40 [(M,] 1H, COD), 3.21 (m, lH, COD), 5.25 [(M,] 3H, [C_CH3] + COD), 5.46 [(M,] 1H, COD), 6.79 (d, J= 8.6 Hz, 1H, ArH), 7.14 [(M,] [11H,] ArH), 7.23 (d, J= 6.5 Hz, 1H, ArH), 7.25 (d, J= 7.0 Hz, 1H, ArH), 7.32 (d, J= 8.5 Hz, [1H,] ArH), 7.44 (t, [J=] 8.0 Hz, 1H, ArH), 7.46 (t, [J=] 7.0 Hz, [1H,] ArH), 7. 88 (d, [J=] 8. [8] Hz, 1H, ArH), 7.95 (d, [I=] 8.2 Hz, 1H, ArH), 8.00 (d, J= 8.2 Hz, 1H, ArH), 8. 10 [(M,] 2H, ArH) [; 31P-NMR] (161.9 MHz, [CD2C12)] 5 115.9 (s) ; 13C NMR (127.7 MHz, [CD2C12)] 8 22.5 (s, [CH3),] 28.7 (d, J= 3 Hz, [CH2),] 29.9 (d, J= 2.3 Hz, [CH2),] 33.4 (d, J= [2. 8] Hz, [CH2),] 34.0 (d, J= 2.8 Hz, [CH2),] 52.1 (s, CH-COD), 55.6 (d, J= 8.7 Hz, CHCH3), 57.8 (s, CH- COD), 101.5 (s, CH-COD), 101.5 (d, J = 17.9 Hz, CH-COD), 101.8 (d, J = 20.5 Hz, CH- COD), 121.6 (s, Ar-C), 122.1, 125.4, 125.7, 126.4, 126.6, 127.1, 127.3, 127.3, 127.4, 127.8, 128.5, 128.7, 129.3, 130.1, 130.3 (all s, Ar-CH), 123.8 (d, J = 4.0 Hz, Ar-C), 131.2, 132.2, 132.7, 133.2 (all s, Ar-C), 142.3 (d, J = 3.7 Hz, Ar-C), 149.1 (d, J = 4.5 Hz, Ar-C), 150.4 (d, J = 14.6 Hz, Ar-C); Anal. Calc. for [C44H42CLIRNO2P] : C, 60.37 ; H, 4.84 ; N 1.60. Found: C, 60.37 ; H, 4.78 ; N, 1.57. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
97.4% | In 2-ethoxy-ethanol; at 135℃; for 3h;Heating / reflux;Reactivity; | In a Schlenk's flask equipped with a reflux condenser was placed (1,5-cyclooctadiene)iridium (I) chloride dimer (2.00 g, 2.98 mmol, 1 equivalent) and the interior of the flask was substituted with nitrogen. There were successively added 2-ethoxyethanol (20 mL, s/s=10) and <strong>[391604-55-0]2-(2,4-difluorophenyl)pyridine</strong> (3.42 g, 17.88 mmol, 6.0 equivalents), and the mixture was stirred in a nitrogen atmosphere under refluxing (135C). Immediately after the addition of the ligand (<strong>[391604-55-0]2-(2,4-difluorophenyl)pyridine</strong>), the reddish suspension turned into gray and then into a dark reddish solution as the dissolution of the ligand by heating, which gave an lemon yellow suspension with stirring. After stirring for 3 hours, the solvent was distilled off from the reaction mixture under reduced pressure, and the residue was purified by silica gel column chromatography (eluent: dichloromethane/methanol = 10/1). The column fractions were condensed, and the resulting yellow green solid material was recrystallized from hexane/dichloromethane to give 3. 53 g of the title compound (2-10) as yellow green powder in 97.4% yield. 1H NMR (500MHz CD2Cl2) : delta 5.29 (dd, J=2.5, 9.1 Hz, 4H), 6.38 (ddd, J=2.5, 9.1, 12.5Hz, 4H), 6.87 (ddd, J=1.5, 5.8, 7.2Hz, 4H), 7.87 (ddd, J=1.5, 5.8, 7.2Hz, 4H), 8.33 (ddd, J=0.7, 1.5, 8.1Hz, 4H), 9. 12 (ddd, J=0.7, 1.5, 5.8Hz, 4H).; Example 6 Production of Compound (3-10) (Bis[2-(2,4-difluorophenyl)pyridinato-N,C2']iridium (III) acetylacetonate) (1) In a Schlenk's flask equipped with a reflux condenser was placed (1,5-cyclooctadiene)iridium(I) chloride dimer (500 mg, 0.744 mmol, 1 equivalent) and the interior of the flask was substituted with nitrogen. There were successively added 2-ethoxyethanol (5 mL, s/s = 10) and <strong>[391604-55-0]2-(2,4-difluorophenyl)pyridine</strong> (626 mg, 3.274 mmol, 4.4 equivalents), and the mixture was stirred in a nitrogen atmosphere under refluxing (135C) for 3 hours. The resulting lemon yellow suspension was cooled to room temperature, to which were added acetylacetone (230muL, 2.232 mmol, 3.0 equivalents) and sodium carbonate (237 mg, 2.232 mmol, 3.0 equivalents) successively, and further stirred under refluxing for 2 hours to give an yellow suspension. The solvent was distilled off from the reaction mixture under reduced pressure, and the residue was purified by silica gel column chromatography (eluent: dichloromethane). The column fractions were condensed, and recrystallized from hexane/dichloromethane to give 896 mg of the title compound (3-10) as lemon yellow powder in 78.9%. 1H NMR (500MHz, CD2Cl2) : delta 1.80 (s, 6H), 5.31 (s, 1H), 5.50 (dd, J=2.4, 8.8Hz, 2H), 6.38 (ddd, J=2.4, 9.3, 12.5Hz, 2H), 7.24 (ddd, J=1.5, 5.7, 7.3Hz, 2H), 7.84 (ddt, J=0.6, 1.6, 7.3Hz, 2H), 8.22-8.28 (m, 2H), 8.44 (ddd, J=0.8, 1.6, 5.7Hz, 2H).; Example 10 Production of Compound (4-2) (Bis[2-(2,4-difluorophenyl)pyridinato-N,C6']iridium (III) picolinate) In a Schlenk's flask equipped with a reflux condenser was placed (1,5-cyclooctadiene)iridium (I) chloride dimer (500 mg, 0.744 mmol, 1.0 equivalent) and the interior of the flask was substituted with nitrogen. There were successively added 2-ethoxyethanol (5 ml, s/s=10) and <strong>[391604-55-0]2-(2,4-difluorophenyl)pyridine</strong> (626 mg, 3.274 mmol, 4.4 equivalents), and the mixture was stirred in a nitrogen atmosphere under refluxing (135C) for 3 hours. The resulting lemon yellow suspension was cooled to room temperature, to which was added sodium picolinate (324 mg, 2.232 mmol, 3.0 equivalents), and further stirred under refluxing for 3 hours. The suspension slowly turn into orange with proceeding of the reaction. The solvent was distilled off from the reaction mixture under reduced pressure, and the residue was purified by silica gel column chromatography (eluent: dichloromethane/methanol = 20/1). The column fractions were condensed, and the resulting yellow solid was recrystallized from hexane/dichloromethane to give 967 mg of the title compound (4-2) as lemon yellow powder in 93.6% yield. 1H NMR (500MHz CD2Cl2) delta 5.62 (dd, J=2.4, 8.7Hz, 1H), 5.85 (dd, J=2.4, 8.7Hz, 1H), 6.44 (ddd, J=2.4, 9.2, 12.6Hz, 1H), 6.50 (ddd, J=2.4, 9.2, 12.6Hz, 1H), 7.02 (ddd, J=1.5, 5.9, 7.4Hz, 1H), 7.21 (ddd, J=1.5, 5.9, 7.4Hz, 1H), 7.40 (ddd, J=1.5, 5.4, 7.6Hz, 1H), 7.46 (ddd, J=0.8, 1.6, 5.9Hz, 1H), 7.75-7.86 (m, 3H), 7.94 (dt, J=1.5, 7.6Hz, 1H), 8.20-8.28 (m, 2H), 8.28-8.37 (m, 1H), 8.69 (ddd, J=0.7, 1.6, 5.9Hz, 1H).; Example 12 Production of Compound (5-6) (tris [2-(2,4-difluorophenyl)pyridinato-N,C6']iridium(III)) In a Schlenk's flask equipped with a reflux condenser was placed (1,5-cyclooctadiene)iridium(I) chloride dimer (500 mg, 0.744 mmol, 1 equivalent) and the interior of the flask was substituted with nitrogen. There were successively added 2-ethoxyethanol (5 mL, s/s=10) and <strong>[391604-55-0]2-(2,4-difluorophenyl)pyridine</strong> (626 mg, 3.274 mmol, 4.4 equivalents), and the mixture was stirred in a nitrogen atmosphere under refluxing (135C) for 3 hours. The resulting yellow green suspension was cooled to room temperature, to which w... |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87% | Cat*i: In a previously dried Schlenk tube, Lig-5 (250 mg, 0.427 mmol) and [Ir(COD)CI]2 (149 mg, 0.222 mmol, 0.52 eq) were dissolved in dry CH2CI2 (6 mL) under nitrogen and the resulting solution was stirred at 50 0C for 1 h. After cooling to room temperature, sodium tetrakis[3,5-bis(trif I uorom ethyl )phenyl] borate (567 mg, 0.640 mmol, 1.5 eq) was added, followed by 6 mL of water and the resulting two-phase mixture was stirred vigorously for 15 min. The layers were separated, the aqueous phase extracted with CH2CI2 and the combined organic extracts evaporated under vacuum. The crude obtained was purified by flash column chromatography using hexane/CH2CI2 1/1 to afford Cat*i (650 mg, 0.371 , 87 % yield) as an orange solid.1H-NMR (CDCI3, 400 MHz) delta = 1.28 (m, 2H), 1.55 (m, 1 H), 2.02 (m, 3H), 2.29 (m, 1 H), 2.41 (m, 1 H), 2.73 (m, 1 H), 3.14 (m, 1 H), 4.43 (d, J = 4.0 Hz, 1 H), 4.60 (s, 1 H), 4.63 (s, 5H), 4.70 (m, 2H), 4.81 (d, J = 5.2 Hz, 1 H), 4.86 (t, J = 2.4 Hz, 1 H), 4.98 (s, 1 H), 5.95 (s, 1 H), 6.54 (d, J = 7.2 Hz, 2H), 7.07 (t, J = 7.2 Hz, 2H), 7.20 (m, 4H), 7.39 (m, 15H), 7.51 (m, 1 H), 7.63 (s, 9H) ppm. 31P-NMR (CDCI3, 162 MHz) delta = 9.42 ppm. HRMS (+ESI) calcd for C45H43FeIrN2P: 891.2107, found: 891.2137. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
88% | Iridium Complex of Ligand In:In a Schlenk tube under an argon atmosphere, a mixture of ligand (Sp)-1-[(1R)-(1-(5,6-dimethoxy-3H-isobenzofuran-1-ylideneamino)-ethyl)]-2-(diphenyl phosphino)-ferrocene (In) (100 mg, 0.170 mmol) and [Ir(COD)Cl]2 (57 mg, 0.0848 mmol) in dry CH2Cl2 (5 mL) was refluxed and stirred during 2 h. After cooling down to room temperature, NaBARF (225.5 mg, 0.254 mmol) was added to the solution and stirred for 5 min. Then, H2O (5 mL) is added, and the mixture was stirred vigorously for 20 min. The organic layer was seperated, and the aqueous phase was extracted with CH2Cl2 (2×5 mL). The combined organic phases were dried over MgSO4, filtered and concentrated under reduced pressure. Purification by flash chromatography over silica gel (pentane/CH2Cl2, 50/50) resulted in an orange foaming solid, 261.1 mg (88%). 31P-NMR (121.4 MHz, CDCl3): +6.8 ppm. IR (HATR): 2890, 1610, 1498, 1461, 1353, 1296, 1273, 1228, 1118, 1081, 1059, 1032, 1001, 886, 839, 744, 712, 682, 669 cm-1. ES-MS: 890.1 [M-BARF]+ |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
91% | Iridium complex of ligand Io In a Schlenk tube under an argon atmosphere, a mixture of ligand (Sp)-1-[(1R)-(1-(6-methyl-3H-isobenzofuran-1-ylideneamino)-ethyl)]-2-(diphenylphosphino)-ferrocene (Is) (94.7 mg, 0.174 mmol) and [Ir(COD)Cl]2 (62.3 mg, 0.0928 mmol) in dry CH2Cl2 (5 mL) was refluxed and stirred during 2 h. After cooling down to room temperature, NaBARF (248.5 mg, 0.280 mmol) was added to the solution and stirred for 5 min. Then, H2O (5 mL) was added, and the mixture was stirred vigorously for 20 min. The organic layer was seperated, and the aqueous phase is was extracted with CH2Cl2 (2×5 mL). The combined organic phases were dried over MgSO4, filtered and concentrated under reduced pressure. Purification by flash chromatography over silica gel (pentane/CH2Cl2, 50/50) resulted in an orange foaming solid, 269 mg (91%). 31P-NMR (121.4 MHz, CDCl3): 7.2 ppm. IR (HATR): 2892, 1627, 1437, 1353, 1273, 1158, 1117, 1061, 1032, 1001, 931, 886, 839, 820, 744, 712, 694, 682, 670 cm-1. ES-MS: 844.1 [M-BARF]+ |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | A solution of 6a (100 mg, 0.332 mmol) and [IrCl(COD)]2 (115.0 mg, 0.166 mmol) in degassed CH2C12 (6 mL) is heated for 1 h at 45 C under argon. After cooling to room temperature, NaBArF (318 mg, 0.348 mmol) is added followed immediately by 10 ml of degassed water. The two layers are stirred vigorously for 30 min. After separation of the layers, the aqueous layer is extracted twice with CH2C12 (2 mL). The combined organic layer is dried over Na2S04 and concentrated to 1 mL. The mixture is then passed through a short plug of silica under argon using CH2C12 as eluent. The center of the first orange fraction is collected and dried to give 413 mg of 6a as a red-orange solid, 85% yield. 1H NMR (500 MHz, CD2C12) delta 8.09 (d, / = 6.0 Hz, 1H), 8.05 (t, / = 7.6 Hz, 1H), 7.98 (d, / = 7.8 Hz, 1H), 7.63 (s, BArF), 7.47 (s, BArF), 7.42 (t, J = 6.8 Hz, 1H), 7.32 (t, J = 8.3 Hz, 1H), 6.52-6.55 (m, 2H), 5.96 (s, 1H), 5.25-5.28 (m, IH), 5.05 (m, IH), 4.83-4.88 (m, IH), 4.41-4.43 (m, IH), 3.84 (s, 3H), 2.61-2.65 (m, IH), 2.30-2.42 (m, 2H), 2.22-2.28 (m, 2H), 2.01-2.07 (m, IH), 1.72-1.86 (m, 2H), 1.15 (d, JH-p = 16.2 Hz, 9H); 13C NMR (125 MHz, CD2C12) delta 164.7 (d, JC-p = 10.0 Hz), 162.7 (d, JC-p = 4.1 Hz), 161.5 (q, VC-B = 50.2 Hz), 160.4 (d, JC-p = 5.5 Hz), 147.8, 140.6 (d, JC-p = 0.9 Hz), 135.3 (d, JC-p = 1.4 Hz), 134.0 (br), 128.2 (qq, 2JC-v = 31.4 Hz, c-F = 2.8 Hz), 127.0, 126.4 (d, JC-p = 7.4 Hz), 125.7, 124.9 (q, VC-F = 272.3 Hz), 116.7 (sept, 3/C-F = 4.0 Hz), 105.2 (d, JC-p = 4.0 Hz), 104.4 (d, JC-p = 5.2 Hz), 94.6 (d, Jc-p = 9.7 Hz), 93.4 (d, JC-p = 13.7 Hz), 84.8 (d, JC-p = 24.2 Hz), 63.9 (d, JC-p = 19.8 Hz), 55.1, 34.7 (d, JC-p = 4.5 Hz), 34.5 (d, JC-p = 22.1 Hz), 29.9 (d, JC-p = 1.9 Hz), 29.8 (d, Jc-p = 1.9 Hz), 25.5 (d, JC-p = 2.4 Hz), 25.4 (d, JC-p = 4.5 Hz); 31P NMR (200 MHz, CD2C12) delta 47.33 (s); HRMS (ESI) mJz 602.1853 (M+), calc. for [IrC25H32N02P]+ 602.1795; 863.0658 (BArF), calc. for [C32H12BF24]" 863.0654. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87% | General procedure: A solution of 6a (100 mg, 0.332 mmol) and [IrCl(COD)]2 (115.0 mg, 0.166 mmol) in degassed CH2C12 (6 mL) is heated for 1 h at 45 C under argon. After cooling to room temperature, NaBArF (318 mg, 0.348 mmol) is added followed immediately by 10 ml of degassed water. The two layers are stirred vigorously for 30 min. After separation of the layers, the aqueous layer is extracted twice with CH2C12 (2 mL). The combined organic layer is dried over Na2S04 and concentrated to 1 mL. The mixture is then passed through a short plug of silica under argon using CH2C12 as eluent. The center of the first orange fraction is collected and dried to give 413 mg of 6a as a red-orange solid, 85% yield. Complex 7g. After addition of NaBArF, the mixture is stirred at room temperature for 12 h until 31 P NMR indicates complete conversion. Compound 7g (431 mg) is isolated as a light yellow solid (87% yield) after the same work up as above. 1H NMR (500 MHz, CDC13) delta 7.69 (s, BArF), 7.64 (t, / = 8.1 Hz, IH), 7.49 (s, BArF), 7.45 (t, J = 8.5 Hz, IH), 7.32 (dd, 3/H-p = 7.1 Hz, / = 5.1 Hz, IH, OCH2), 7.23 (d, J = 7.1 Hz, IH), 6.89 (dd, / = 8.7, 1.0 Hz, IH), 6.72 (m, IH, OCH2), 6.69 (t, / = 4.0 Hz, IH), 6.66 (dd, / = 8.4, 1.8 Hz, IH), 6.50 (d, / = 6.3 Hz, IH), 4.37-4.39 (m, IH), 4.29-4.31 (m, 2H), 3.96 (s, 3H), 3.87-3.90 (m, IH), 2.57-2.62 (m, 2H), 2.18-2.32 (m, 2H), 1.95-2.01 (m, IH), 1.71-1.75 (m, IH), 1.51- 1.53 (m, IH), 1.21 (d, 7 =17.0 Hz, 9H), 0.83-0.93 (m, IH), - 13.34 (dd, 2/H-P = 22.8 Hz, / = 3.8 Hz, IH); 13C NMR (125 MHz, CDC13) delta 167.9 (d, JC-p = 9.3 Hz), 162.5 (d, / = 6.3 Hz), 162.3 (q, VC-B = 50.2 Hz), 160.3 (d, JC-p = 3.8 Hz), 153.1 (d, JC-p = 7.8 Hz), 141.6 (d, JC-p = 1.4 Hz), 136.5 (d, JC-p = 1.7 Hz), 134.8 (br), 129.0 (qq, 2JC-v = 31.5 Hz, c-F = 2.8 Hz), 125.6 (q, VC-F = 272.7 Hz), 117.7 (d, JC-p = 9.5 Hz), 117.4 (sept, 3/c-F = 4.1Hz), 111.1, 106.7 (d, JC-p = 3.8 Hz), 105.6 (d, JC-p = 5.4 Hz), 104.3 (d, JC-p = 38.2 Hz), 101.2 (t, JC-p = 2.3 Hz), 95.2 (t, JC-p = 1.9 Hz, COD, CH), 93.7 (d, JC-p = 29.0 Hz, COD, CH), 68.0 (d, JC-p = 1.9 Hz, COD, CH), 65.3 (d, JC-p = 3.6 Hz, COD, CH), 61.6 (dd, / = 57.0, 0.8 Hz, CH20), 55.7, 34.2 (dd, JC-p = 24.8, 0.8 Hz), 32.8 (d, JC-p = 4.5 Hz, COD, CH2), 31.7 (COD, CH2), 26.3 (d, / = 3.6 Hz, COD, CH2), 25.8 (COD, CH2), 25.4 (d, Jc-p = 3.6 Hz); 31P NMR (200 MHz, CDC13) delta 46.45 (d, / = 6.5 Hz); HRMS (ESI) m/z 632.1863 (M+), calc. for [IrC26H34N03P]+ 632.1900; 863.0648 (BArF), calc. for [C32Hi2BF24]" 863.0654. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | With n-butyllithium; In tetrahydrofuran; hexane; at 20℃; for 0.166667h;Inert atmosphere; | 2-(2'pyridyl)-2-propanol (28 mg, 0.2 mmol) was dissolved in dry THF (10 mL) and n-butyllithium in hexanes (125 muL of a 1.6 M solution, 0.2 mmol) was added drop wise at room temperature. The clear, colorless solution was then added to a solution of [(cod)IrCl]2 (67 mg, 0.1 mmol) in dry THF (10 mL) via cannula, causing an gradual color change from orange to yellow. The solution was stirred for 10 minutes at room temperature and then taken to dryness under reduced pressure. Et2O was added (10 mL) to the solid residue, the mixture briefly sonicated, and filtered through 0.2 mum pore size Teflon filter. Evaporation of solvent under reduced pressure and drying in vacuo yielded a yellow-orange powder. Yield=74 mg (85%). 1H-NMR (400 MHz, CD2Cl2): delta=7.92 (d, J=5.6 Hz, 1H), 7.80 (td, J=7.9 Hz, J=1.5 Hz, 1H), 7.43 (d, J=8.1 Hz, 1H), 7.20 (ddd, J=7.2 Hz, J=5.7 Hz, J=1.3 Hz, 1H), 4.15 (m, 2H), 3.11 (m, 2H), 2.24 (m, 4H), 1.68 (m, 4H), 1.48 (s, 6H). 13C-NMR (126 MHz, CD2-Cl2): delta=183.0, 146.9, 138.3, 123.1, 122.6, 86.9, 68.1, 52.8, 34.7, 32.7, 31.8. ESI(+) MS calcd for C16H21IrNO+: 434.123, 436.126. Found: m/z=434.122, 436.125. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
A previously published protocol [15] was followed to synthesize K(<strong>[23978-09-8]2,2,2-crypt</strong>)]3[Sn9Ir(cod)] precursor. In vial 1, K4Sn9 (54 mg, 0.044 mmol) was dissolved in en (?2 mL), giving a dark red solution. Three equivalents of solid crypt (50 mg, 0.133 mmol) were added to the solution and allowed to stir for an hour. In vial 2, [Ir(C8H12)Cl]2 (30 mg, 0.044 mmol) was dissolved in toluene (?2 mL) to produce an orange-yellow solution. The contents of vial 2 were slowly added to vial 1 and the reaction mixture was stirred for 2 h to yield a dark brown solution. The reaction mixture was then filtered through tightly packed glass wool in a pipet. Elemental iodine (10 mg, 0.038 mmol) dissolved in minimal toluene was added to the reaction solution dropwise and stirred for an hour. Solution precipitates, giving a black solid. Solvent drained off and particles rinsed in acetone, dispersed, and isolated via centrifugation. Excess tin removed by nitric acid rinse. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In dichloromethane; at 40.0℃; for 1.0h;Schlenk technique; Inert atmosphere; | General procedure: The corresponding ligand (0.074mmol) was dissolved in CH2Cl2 (5mL) and [Ir(μ-Cl)(cod)]2 (25.0mg, 0.037mmol) was added. The reaction mixture was refluxed at 40C for 1h. After 5min at room temperature, NaBArF (77.2mg, 0.080mmol) and water (5mL) were added and the reaction mixture was stirred vigorously for 30min at room temperature. The phases were separated and the aqueous phase was extracted twice with CH2Cl2. The combined organic phases were dried with MgSO4. Evaporation of the solvent gave a brown-orange solid, which was purified by flash chromatography on neutral silica (dichloromethane/petroleum ether (1:1) as eluent) to produce the corresponding complex as an orange solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
99% | Ligand 14 (30.0 mg, 78.0 mol, 1.00 equiv) and bis(1,5-cyclooctadiene)diiridium(I) dichloride (26.0 mg, 39.0 mol, 0.50 equiv) were dissolved in 3 mL dry CH2Cl2 and refluxed for 2.5 h under argon. Then of NaBArF (90.0 mg, 101 mmol, 1.30 equiv) were added and the mixture stirred for 30 min at rt. Silica gel (2 g) was added and the solvent removed on a rotavap. The immobilized complex was transferred to a silica gel column (2 × 12 cm). The column was flushed with 100 mL of Et2O followed by 100 mL of CH2Cl2. The orange product, eluted by CH2Cl2, was collected in one fraction. The resulting orange solution was concentrated under vacuum and the resulting solid dissolved in CHCl3 and concentrated again to remove residual water. The addition/evaporation of CHCl3 was repeated three times. After drying the residue under high vacuum, 119 mg (78.0 mol, 99% yield) of complex Ir-14-OHwas obtained as an orange solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
99% | General procedure: Ligand 14 (30.0 mg, 78.0 mol, 1.00 equiv) and bis(1,5-cyclooctadiene)diiridium(I) dichloride (26.0 mg, 39.0 mol, 0.50 equiv) were dissolved in 3 mL dry CH2Cl2 and refluxed for 2.5 h under argon. Then of NaBArF (90.0 mg, 101 mmol, 1.30 equiv) were added and the mixture stirred for 30 min at rt. Silica gel (2 g) was added and the solvent removed on a rotavap. The immobilized complex was transferred to a silica gel column (2 × 12 cm). The column was flushed with 100 mL of Et2O followed by 100 mL of CH2Cl2. The orange product, eluted by CH2Cl2, was collected in one fraction. The resulting orange solution was concentrated under vacuum and the resulting solid dissolved in CHCl3 and concentrated again to remove residual water. The addition/evaporation of CHCl3 was repeated three times. After drying the residue under high vacuum, 119 mg (78.0 mol, 99% yield) of complex Ir-14-OHwas obtained as an orange solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
91% | The ligand (120 mg, 237 mumol, 1.00 equiv) and the iridium precursor (87.7 mg, 131 mumol,0.50 equiv) were placed in a J.-Young-tube, the atmosphere was exchanged to argon and2 mL of dry CH2Cl2 were added. The solution was heated to 50 C for 45 min and then cooledto rt. NaBArF (252 mg, 284 mumol, 1.20 equiv) were added and the solution was stirred for30 min. Silica gel was added and the solvent was removed on a rotovap. The complex waspurified by filtration over silica (40 g, h×d, 12 cm×3 cm) using 200 mL of MTBE followed by200 mL of CH2Cl2. The complex was obtained as an orange solid (359 mg, 215 mumol, 91%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87% | The corresponding borane protected ligand (1 eq) was dissolved in dry distilled pyrrolidine under nitrogen (0.06?M) and stirred overnight at 90?C. Pyrrolidine was then removed in high vacuum. The crude was further dried under vacuum for 30?min?at 50?C. A solution of [Ir(COD)(Cl)]2 (0.5 eq) in CH2Cl2 (0.06?M) was added to the free ligand via cannula. The resulting mixture was stirred for 40?min?at room temperature. NaBArF (1 eq) was then added and the solution was stirred 1?h?at room temperature. The resulting crude was filtered through a small plug of silica gel under N2 and washed with dry Et2O, eluting with hexanes/CH2Cl2 (50-100%). The orange coloured fraction was collected and concentrated to yield the corresponding Ir complexes as orange solids. 4.3.1 [Ir(COD)(SP-8)][BArF] Following the general procedure; ligand (SP)-8 (45 mg, 0.14 mmol), pyrrolidine (2.5 ml), [Ir(COD)(Cl)]2 (47 mg, 0.07 mmol), NaBArF (125 mg, 0.14 mmol) were employed. Orange solid; 180 mg (87%). Mp = 187-188 C. [alpha]D: +34.9 (c 1.02, CHCl3). IR (KBr) max: 3417, 2958, 2918, 2843, 1606, 1454, 1351, 1270, 1124 cm-1. 1H NMR (400 MHz, CDCl3) delta 7.81-7.75 (m, 1H), 7.71 (m, 8H, BArF-), 7.52 (s, 4H, BArF-), 7.46-7.37 (m, 3H), 5.37 (p, J = 8 Hz, 1H, COD), 4.72 (d, J = 5 Hz, 1H, COD), 4.03 (d, J = 6 Hz, 1H, COD), 3.92 (ddd, J = 23, 11 and 7 Hz, 1H), 3.80 (s, 3H), 3.61 (m, 1H), 3.48-3.41 (m, 1H, COD), 2.64 (m, 2H, COD), 2.36 (d, JP = 15 Hz, 1H, COD), 2.30 (d, JP = 6 Hz, 1H, NH), 2.24-2.06 (m, 3H, COD), 1.41 (d, JP = 8 Hz, 3H), 1.20 (d, J = 6 Hz, 3H), 0.83 (d, J = 7 Hz, 3H), 0.76 (d, JP = 15 Hz, 9H) ppm. 13C NMR (101 MHz, CDCl3) delta 161.7 (q, JB = 50 Hz, BArF, 4xC) 155.4 (C), 138.8 (C), 136.0 (BArF, 8xCH), 134.0 (C), 129.2 (m, BArF, C), 128.9 (m, BArF, CF3), 126.1 (CH), 125.2 (CH), 117.9 (BArF, 4xCH), 117.7 (CH), 115.7 (CH), 96.0 (COD, CH), 91.4 (COD, CH), 61.5 (COD, CH), 61.1 (COD, CH), 59.2 (d, JP = 4 Hz, CH), 39.8 (d, JP = 4 Hz, CH), 37.2 (d, JP = 4 Hz, COD, CH2), 36.4 (d, JP = 37 Hz, C), 32.8 (d, JP = 2 Hz, COD, CH2), 31.0 (CH3), 28.7 (COD, CH2), 25.8 (3xCH3), 25.7 (COD, CH2) 20.0 (CH3), 18.6 (CH3), 8.8 (d, JP = 35 Hz, CH3) ppm. 31P NMR (202 MHz, CDCl3) delta 56.2 (s) ppm. HRMS (ESI): calc for [M+H]+: 606.2584, found 606.2588; calc for [M-H]-: 863.0643, found 863.0636. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
35% | General procedure: The corresponding borane protected ligand (1 eq) was dissolved in dry distilled pyrrolidine under nitrogen (0.06?M) and stirred overnight at 90?C. Pyrrolidine was then removed in high vacuum. The crude was further dried under vacuum for 30?min?at 50?C. A solution of [Ir(COD)(Cl)]2 (0.5 eq) in CH2Cl2 (0.06?M) was added to the free ligand via cannula. The resulting mixture was stirred for 40?min?at room temperature. NaBArF (1 eq) was then added and the solution was stirred 1?h?at room temperature. The resulting crude was filtered through a small plug of silica gel under N2 and washed with dry Et2O, eluting with hexanes/CH2Cl2 (50-100%). The orange coloured fraction was collected and concentrated to yield the corresponding Ir complexes as orange solids. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
82% | General procedure: The corresponding borane protected ligand (1 eq) was dissolved in dry distilled pyrrolidine under nitrogen (0.06?M) and stirred overnight at 90?C. Pyrrolidine was then removed in high vacuum. The crude was further dried under vacuum for 30?min?at 50?C. A solution of [Ir(COD)(Cl)]2 (0.5 eq) in CH2Cl2 (0.06?M) was added to the free ligand via cannula. The resulting mixture was stirred for 40?min?at room temperature. NaBArF (1 eq) was then added and the solution was stirred 1?h?at room temperature. The resulting crude was filtered through a small plug of silica gel under N2 and washed with dry Et2O, eluting with hexanes/CH2Cl2 (50-100%). The orange coloured fraction was collected and concentrated to yield the corresponding Ir complexes as orange solids. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
54% | General procedure: The corresponding borane protected ligand (1 eq) was dissolved in dry distilled pyrrolidine under nitrogen (0.06?M) and stirred overnight at 90?C. Pyrrolidine was then removed in high vacuum. The crude was further dried under vacuum for 30?min?at 50?C. A solution of [Ir(COD)(Cl)]2 (0.5 eq) in CH2Cl2 (0.06?M) was added to the free ligand via cannula. The resulting mixture was stirred for 40?min?at room temperature. NaBArF (1 eq) was then added and the solution was stirred 1?h?at room temperature. The resulting crude was filtered through a small plug of silica gel under N2 and washed with dry Et2O, eluting with hexanes/CH2Cl2 (50-100%). The orange coloured fraction was collected and concentrated to yield the corresponding Ir complexes as orange solids. |
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