2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(4-pyrido[3,2-b]indol-5-ylphenyl)benzonitrile

C88H75N7 — CID 139507241

About 2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(4-pyrido[3,2-b]indol-5-ylphenyl)benzonitrile

2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(4-pyrido[3,2-b]indol-5-ylphenyl)benzonitrile (PubChem CID 139507241) has the molecular formula C88H75N7 and a molecular weight of 1230.62 g/mol. Its IUPAC name is 2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(4-pyrido[3,2-b]indol-5-ylphenyl)benzonitrile.

Molecular Properties

• Compound Name: 2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(4-pyrido[3,2-b]indol-5-ylphenyl)benzonitrile
• PubChem CID: 139507241
• Molecular Formula: C88H75N7
• Molecular Weight: 1230.62 g/mol
• Exact Mass: 1229.61
• IUPAC Name: 2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(4-pyrido[3,2-b]indol-5-ylphenyl)benzonitrile
• SMILES: CC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1c(C#N)c(-n2c3ccccc3c3cc(C(C)(C)C)ccc32)c(-n2c3ccccc3c3cc(C(C)(C)C)ccc32)c(-c2ccc(-n3c4ccccc4c4ncccc43)cc2)c1-n1c2ccccc2c2cc(C(C)(C)C)ccc21
• InChI: InChI=1S/C88H75N7/c1-85(2,3)54-37-43-74-64(48-54)59-24-13-18-29-69(59)92(74)81-68(52-89)82(93-70-30-19-14-25-60(70)65-49-55(86(4,5)6)38-44-75(65)93)84(95-72-32-21-16-27-62(72)67-51-57(88(10,11)12)40-46-77(67)95)79(83(81)94-71-31-20-15-26-61(71)66-50-56(87(7,8)9)39-45-76(66)94)53-35-41-58(42-36-53)91-73-33-22-17-28-63(73)80-78(91)34-23-47-90-80/h13-51H,1-12H3
• InChIKey: XHKSQKDLDKGSCK-UHFFFAOYSA-N
• XLogP: 23.30
• TPSA: 61.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1230.62
LogP ≤ 5	23.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(4-pyrido[3,2-b]indol-5-ylphenyl)benzonitrile?

The IUPAC name of 2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(4-pyrido[3,2-b]indol-5-ylphenyl)benzonitrile (CID 139507241) is 2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(4-pyrido[3,2-b]indol-5-ylphenyl)benzonitrile.

What is the SMILES notation for 2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(4-pyrido[3,2-b]indol-5-ylphenyl)benzonitrile?

The canonical SMILES for 2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(4-pyrido[3,2-b]indol-5-ylphenyl)benzonitrile is CC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1c(C#N)c(-n2c3ccccc3c3cc(C(C)(C)C)ccc32)c(-n2c3ccccc3c3cc(C(C)(C)C)ccc32)c(-c2ccc(-n3c4ccccc4c4ncccc43)cc2)c1-n1c2ccccc2c2cc(C(C)(C)C)ccc21.

What is the InChIKey of 2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(4-pyrido[3,2-b]indol-5-ylphenyl)benzonitrile?

The InChIKey is XHKSQKDLDKGSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H75N7/c1-85(2,3)54-37-43-74-64(48-54)59-24-13-18-29-69(59)92(74)81-68(52-89)82(93-70-30-19-14-25-60(70)65-49-55(86(4,5)6)38-44-75(65)93)84(95-72-32-21-16-27-62(72)67-51-57(88(10,11)12)40-46-77(67)95)79(83(81)94-71-31-20-15-26-61(71)66-50-56(87(7,8)9)39-45-76(66)94)53-35-41-58(42-36-53)91-73-33-22-17-28-63(73)80-78(91)34-23-47-90-80/h13-51H,1-12H3.

What are the key properties of 2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(4-pyrido[3,2-b]indol-5-ylphenyl)benzonitrile?

2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(4-pyrido[3,2-b]indol-5-ylphenyl)benzonitrile has a molecular weight of 1230.62 g/mol, XLogP of 23.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(4-pyrido[3,2-b]indol-5-ylphenyl)benzonitrile is sourced from PubChem (CID 139507241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).