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[ CAS No. 7146-38-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 7146-38-5
Chemical Structure| 7146-38-5
Structure of 7146-38-5 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 7146-38-5 ]

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Alternatived Products of [ 7146-38-5 ]

Product Details of [ 7146-38-5 ]

CAS No. :7146-38-5 MDL No. :
Formula : C50H36 Boiling Point : -
Linear Structure Formula :- InChI Key :HIAJNZGCSYPKJH-UHFFFAOYSA-N
M.W : 636.82 Pubchem ID :409484
Synonyms :

Calculated chemistry of [ 7146-38-5 ]

Physicochemical Properties

Num. heavy atoms : 50
Num. arom. heavy atoms : 48
Fraction Csp3 : 0.0
Num. rotatable bonds : 8
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 212.53
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : 0.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 6.51
Log Po/w (XLOGP3) : 14.47
Log Po/w (WLOGP) : 13.36
Log Po/w (MLOGP) : 10.97
Log Po/w (SILICOS-IT) : 12.84
Consensus Log Po/w : 11.63

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 4.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -13.09
Solubility : 0.0000000001 mg/ml ; 0.0 mol/l
Class : Insoluble
Log S (Ali) : -14.57
Solubility : 0.0 mg/ml ; 0.0 mol/l
Class : Insoluble
Log S (SILICOS-IT) : -19.75
Solubility : 1.13e-17 mg/ml ; 1.77e-20 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.36

Safety of [ 7146-38-5 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 7146-38-5 ]

* 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.

  • Downstream synthetic route of [ 7146-38-5 ]

[ 7146-38-5 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 3478-90-8 ]
  • [ 7146-38-5 ]
YieldReaction ConditionsOperation in experiment
47% Stage #1: 4,4'-diphenylbenzophenone With titanium tetrachloride; zinc In tetrahydrofuran at -78℃; for 0.333333h; Inert atmosphere; Stage #2: In tetrahydrofuran for 12h; Reflux; Inert atmosphere; 7 Tetrakis(4,5,9,10-tetrahydropyren-2-yl)ethene (4) General procedure: To a solution of compound 1 (0.877 g, 2 mmol), zinc dust (0.39 g, 6 mmol) in dry THF (80 mL) was added dropwise titanium (IV) chloride (0.58 g, 3 mmol) under nitrogen at -78 °C. After stirring for 20 min, the reaction mixture was warmed to room temperature and then heated to reflux for 12 h. The reaction mixture was cooled to room temperature and poured into water. The organic layer was extracted with dichloromethane and the combined organic layers were washed with saturated brine solution and water, and dried over anhydrous magnesium sulfate. After filtration and solvent evaporation, the residue was purified by silica-gel column chromatography using hexane/dichloromethane as eluent. Compound 4 was obtained as a yellow-green solid in 52% yield.
With hydrogenchloride; amalgamated zinc; chlorobenzene
Multi-step reaction with 2 steps 1: magnesium; magnesium iodide; diethyl ether / weit. Reagens: Benzol 2: acetyl chloride; glacial acetic acid; benzene
YieldReaction ConditionsOperation in experiment
durch Erhitzen ueber den Schmelzpunkt;
YieldReaction ConditionsOperation in experiment
With copper; xylene
  • 5
  • [ 121260-99-9 ]
  • [ 7146-38-5 ]
YieldReaction ConditionsOperation in experiment
With acetic acid; acetyl chloride; benzene
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