2-[6-[4-[4-[4-[3-(4-cyano-N-(4-cyanophenyl)anilino)carbazol-9-yl]phenyl]phenyl]phenyl]-2-(2-cyanophenyl)pyrimidin-4-yl]benzonitrile

C62H36N8 — CID 126734495

About 2-[6-[4-[4-[4-[3-(4-cyano-N-(4-cyanophenyl)anilino)carbazol-9-yl]phenyl]phenyl]phenyl]-2-(2-cyanophenyl)pyrimidin-4-yl]benzonitrile

2-[6-[4-[4-[4-[3-(4-cyano-N-(4-cyanophenyl)anilino)carbazol-9-yl]phenyl]phenyl]phenyl]-2-(2-cyanophenyl)pyrimidin-4-yl]benzonitrile (PubChem CID 126734495) has the molecular formula C62H36N8 and a molecular weight of 893.03 g/mol. Its IUPAC name is 2-[6-[4-[4-[4-[3-(4-cyano-N-(4-cyanophenyl)anilino)carbazol-9-yl]phenyl]phenyl]phenyl]-2-(2-cyanophenyl)pyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[6-[4-[4-[4-[3-(4-cyano-N-(4-cyanophenyl)anilino)carbazol-9-yl]phenyl]phenyl]phenyl]-2-(2-cyanophenyl)pyrimidin-4-yl]benzonitrile
• PubChem CID: 126734495
• Molecular Formula: C62H36N8
• Molecular Weight: 893.03 g/mol
• Exact Mass: 892.31
• IUPAC Name: 2-[6-[4-[4-[4-[3-(4-cyano-N-(4-cyanophenyl)anilino)carbazol-9-yl]phenyl]phenyl]phenyl]-2-(2-cyanophenyl)pyrimidin-4-yl]benzonitrile
• SMILES: N#Cc1ccc(N(c2ccc(C#N)cc2)c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3ccc(-c4ccc(-c5cc(-c6ccccc6C#N)nc(-c6ccccc6C#N)n5)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C62H36N8/c63-37-41-13-27-50(28-14-41)69(51-29-15-42(38-64)16-30-51)53-33-34-61-57(35-53)56-11-5-6-12-60(56)70(61)52-31-25-46(26-32-52)44-19-17-43(18-20-44)45-21-23-47(24-22-45)58-36-59(54-9-3-1-7-48(54)39-65)68-62(67-58)55-10-4-2-8-49(55)40-66/h1-36H
• InChIKey: PZLBLDCSVAUAKB-UHFFFAOYSA-N
• XLogP: 14.87
• TPSA: 129.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.03
LogP ≤ 5	14.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[4-[4-[3-(4-cyano-N-(4-cyanophenyl)anilino)carbazol-9-yl]phenyl]phenyl]phenyl]-2-(2-cyanophenyl)pyrimidin-4-yl]benzonitrile?

The IUPAC name of 2-[6-[4-[4-[4-[3-(4-cyano-N-(4-cyanophenyl)anilino)carbazol-9-yl]phenyl]phenyl]phenyl]-2-(2-cyanophenyl)pyrimidin-4-yl]benzonitrile (CID 126734495) is 2-[6-[4-[4-[4-[3-(4-cyano-N-(4-cyanophenyl)anilino)carbazol-9-yl]phenyl]phenyl]phenyl]-2-(2-cyanophenyl)pyrimidin-4-yl]benzonitrile.

What is the SMILES notation for 2-[6-[4-[4-[4-[3-(4-cyano-N-(4-cyanophenyl)anilino)carbazol-9-yl]phenyl]phenyl]phenyl]-2-(2-cyanophenyl)pyrimidin-4-yl]benzonitrile?

The canonical SMILES for 2-[6-[4-[4-[4-[3-(4-cyano-N-(4-cyanophenyl)anilino)carbazol-9-yl]phenyl]phenyl]phenyl]-2-(2-cyanophenyl)pyrimidin-4-yl]benzonitrile is N#Cc1ccc(N(c2ccc(C#N)cc2)c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3ccc(-c4ccc(-c5cc(-c6ccccc6C#N)nc(-c6ccccc6C#N)n5)cc4)cc3)cc2)cc1.

What is the InChIKey of 2-[6-[4-[4-[4-[3-(4-cyano-N-(4-cyanophenyl)anilino)carbazol-9-yl]phenyl]phenyl]phenyl]-2-(2-cyanophenyl)pyrimidin-4-yl]benzonitrile?

The InChIKey is PZLBLDCSVAUAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H36N8/c63-37-41-13-27-50(28-14-41)69(51-29-15-42(38-64)16-30-51)53-33-34-61-57(35-53)56-11-5-6-12-60(56)70(61)52-31-25-46(26-32-52)44-19-17-43(18-20-44)45-21-23-47(24-22-45)58-36-59(54-9-3-1-7-48(54)39-65)68-62(67-58)55-10-4-2-8-49(55)40-66/h1-36H.

What are the key properties of 2-[6-[4-[4-[4-[3-(4-cyano-N-(4-cyanophenyl)anilino)carbazol-9-yl]phenyl]phenyl]phenyl]-2-(2-cyanophenyl)pyrimidin-4-yl]benzonitrile?

2-[6-[4-[4-[4-[3-(4-cyano-N-(4-cyanophenyl)anilino)carbazol-9-yl]phenyl]phenyl]phenyl]-2-(2-cyanophenyl)pyrimidin-4-yl]benzonitrile has a molecular weight of 893.03 g/mol, XLogP of 14.87, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-[4-[4-[3-(4-cyano-N-(4-cyanophenyl)anilino)carbazol-9-yl]phenyl]phenyl]phenyl]-2-(2-cyanophenyl)pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 126734495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).