2,6-di(carbazol-9-yl)-4-(2,6-dimethylphenyl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile

C87H57N5 — CID 146631082

About 2,6-di(carbazol-9-yl)-4-(2,6-dimethylphenyl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile

2,6-di(carbazol-9-yl)-4-(2,6-dimethylphenyl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile (PubChem CID 146631082) has the molecular formula C87H57N5 and a molecular weight of 1172.45 g/mol. Its IUPAC name is 2,6-di(carbazol-9-yl)-4-(2,6-dimethylphenyl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile.

Molecular Properties

• Compound Name: 2,6-di(carbazol-9-yl)-4-(2,6-dimethylphenyl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile
• PubChem CID: 146631082
• Molecular Formula: C87H57N5
• Molecular Weight: 1172.45 g/mol
• Exact Mass: 1171.46
• IUPAC Name: 2,6-di(carbazol-9-yl)-4-(2,6-dimethylphenyl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile
• SMILES: Cc1cccc(C)c1-c1c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21
• InChI: InChI=1S/C87H57N5/c1-55-24-23-25-56(2)82(55)83-86(91-78-46-42-61(57-26-7-3-8-27-57)50-69(78)70-51-62(43-47-79(70)91)58-28-9-4-10-29-58)84(89-74-38-19-15-34-65(74)66-35-16-20-39-75(66)89)73(54-88)85(90-76-40-21-17-36-67(76)68-37-18-22-41-77(68)90)87(83)92-80-48-44-63(59-30-11-5-12-31-59)52-71(80)72-53-64(45-49-81(72)92)60-32-13-6-14-33-60/h3-53H,1-2H3
• InChIKey: OFTSMXZWMZASSQ-UHFFFAOYSA-N
• XLogP: 22.90
• TPSA: 43.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1172.45
LogP ≤ 5	22.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2,6-di(carbazol-9-yl)-4-(2,6-dimethylphenyl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile?

The IUPAC name of 2,6-di(carbazol-9-yl)-4-(2,6-dimethylphenyl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile (CID 146631082) is 2,6-di(carbazol-9-yl)-4-(2,6-dimethylphenyl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile.

What is the SMILES notation for 2,6-di(carbazol-9-yl)-4-(2,6-dimethylphenyl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile?

The canonical SMILES for 2,6-di(carbazol-9-yl)-4-(2,6-dimethylphenyl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile is Cc1cccc(C)c1-c1c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21.

What is the InChIKey of 2,6-di(carbazol-9-yl)-4-(2,6-dimethylphenyl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile?

The InChIKey is OFTSMXZWMZASSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H57N5/c1-55-24-23-25-56(2)82(55)83-86(91-78-46-42-61(57-26-7-3-8-27-57)50-69(78)70-51-62(43-47-79(70)91)58-28-9-4-10-29-58)84(89-74-38-19-15-34-65(74)66-35-16-20-39-75(66)89)73(54-88)85(90-76-40-21-17-36-67(76)68-37-18-22-41-77(68)90)87(83)92-80-48-44-63(59-30-11-5-12-31-59)52-71(80)72-53-64(45-49-81(72)92)60-32-13-6-14-33-60/h3-53H,1-2H3.

What are the key properties of 2,6-di(carbazol-9-yl)-4-(2,6-dimethylphenyl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile?

2,6-di(carbazol-9-yl)-4-(2,6-dimethylphenyl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile has a molecular weight of 1172.45 g/mol, XLogP of 22.90, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-di(carbazol-9-yl)-4-(2,6-dimethylphenyl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 146631082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).