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

C96H59N7 — CID 139523680

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

2,3,5,6-tetrakis(3-phenylcarbazol-9-yl)-4-(3-pyrido[2,3-b]indol-9-ylphenyl)benzonitrile (PubChem CID 139523680) has the molecular formula C96H59N7 and a molecular weight of 1310.58 g/mol. Its IUPAC name is 2,3,5,6-tetrakis(3-phenylcarbazol-9-yl)-4-(3-pyrido[2,3-b]indol-9-ylphenyl)benzonitrile.

Molecular Properties

• Compound Name: 2,3,5,6-tetrakis(3-phenylcarbazol-9-yl)-4-(3-pyrido[2,3-b]indol-9-ylphenyl)benzonitrile
• PubChem CID: 139523680
• Molecular Formula: C96H59N7
• Molecular Weight: 1310.58 g/mol
• Exact Mass: 1309.48
• IUPAC Name: 2,3,5,6-tetrakis(3-phenylcarbazol-9-yl)-4-(3-pyrido[2,3-b]indol-9-ylphenyl)benzonitrile
• SMILES: N#Cc1c(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c(-c2cccc(-n3c4ccccc4c4cccnc43)c2)c(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c1-n1c2ccccc2c2cc(-c3ccccc3)ccc21
• InChI: InChI=1S/C96H59N7/c97-60-81-92(100-83-42-19-14-36-72(83)77-56-65(46-50-87(77)100)61-25-5-1-6-26-61)94(102-85-44-21-16-38-74(85)79-58-67(48-52-89(79)102)63-29-9-3-10-30-63)91(69-33-23-34-70(55-69)99-82-41-18-13-35-71(82)76-40-24-54-98-96(76)99)95(103-86-45-22-17-39-75(86)80-59-68(49-53-90(80)103)64-31-11-4-12-32-64)93(81)101-84-43-20-15-37-73(84)78-57-66(47-51-88(78)101)62-27-7-2-8-28-62/h1-59H
• InChIKey: NHEVLCFRBHGCFS-UHFFFAOYSA-N
• XLogP: 24.77
• TPSA: 61.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1310.58
LogP ≤ 5	24.77
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-phenylcarbazol-9-yl)-4-(3-pyrido[2,3-b]indol-9-ylphenyl)benzonitrile?

The IUPAC name of 2,3,5,6-tetrakis(3-phenylcarbazol-9-yl)-4-(3-pyrido[2,3-b]indol-9-ylphenyl)benzonitrile (CID 139523680) is 2,3,5,6-tetrakis(3-phenylcarbazol-9-yl)-4-(3-pyrido[2,3-b]indol-9-ylphenyl)benzonitrile.

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

The canonical SMILES for 2,3,5,6-tetrakis(3-phenylcarbazol-9-yl)-4-(3-pyrido[2,3-b]indol-9-ylphenyl)benzonitrile is N#Cc1c(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c(-c2cccc(-n3c4ccccc4c4cccnc43)c2)c(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c1-n1c2ccccc2c2cc(-c3ccccc3)ccc21.

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

The InChIKey is NHEVLCFRBHGCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H59N7/c97-60-81-92(100-83-42-19-14-36-72(83)77-56-65(46-50-87(77)100)61-25-5-1-6-26-61)94(102-85-44-21-16-38-74(85)79-58-67(48-52-89(79)102)63-29-9-3-10-30-63)91(69-33-23-34-70(55-69)99-82-41-18-13-35-71(82)76-40-24-54-98-96(76)99)95(103-86-45-22-17-39-75(86)80-59-68(49-53-90(80)103)64-31-11-4-12-32-64)93(81)101-84-43-20-15-37-73(84)78-57-66(47-51-88(78)101)62-27-7-2-8-28-62/h1-59H.

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

2,3,5,6-tetrakis(3-phenylcarbazol-9-yl)-4-(3-pyrido[2,3-b]indol-9-ylphenyl)benzonitrile has a molecular weight of 1310.58 g/mol, XLogP of 24.77, 10 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-phenylcarbazol-9-yl)-4-(3-pyrido[2,3-b]indol-9-ylphenyl)benzonitrile is sourced from PubChem (CID 139523680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).