9-[4-[2-(3-cyano-6-isocyanocarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(4-cyanophenyl)phenyl]carbazole-3,6-dicarbonitrile

C62H32N10 — CID 162472052

About 9-[4-[2-(3-cyano-6-isocyanocarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(4-cyanophenyl)phenyl]carbazole-3,6-dicarbonitrile

9-[4-[2-(3-cyano-6-isocyanocarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(4-cyanophenyl)phenyl]carbazole-3,6-dicarbonitrile (PubChem CID 162472052) has the molecular formula C62H32N10 and a molecular weight of 917.01 g/mol. Its IUPAC name is 9-[4-[2-(3-cyano-6-isocyanocarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(4-cyanophenyl)phenyl]carbazole-3,6-dicarbonitrile.

Molecular Properties

• Compound Name: 9-[4-[2-(3-cyano-6-isocyanocarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(4-cyanophenyl)phenyl]carbazole-3,6-dicarbonitrile
• PubChem CID: 162472052
• Molecular Formula: C62H32N10
• Molecular Weight: 917.01 g/mol
• Exact Mass: 916.28
• IUPAC Name: 9-[4-[2-(3-cyano-6-isocyanocarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(4-cyanophenyl)phenyl]carbazole-3,6-dicarbonitrile
• SMILES: [C-]#[N+]c1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1ccc(-n2c3ccc(C#N)cc3c3cc(C#N)ccc32)c(-c2ccc(C#N)cc2)c1
• InChI: InChI=1S/C62H32N10/c1-67-47-21-27-59-53(33-47)52-30-41(37-66)16-24-58(52)72(59)55-26-20-46(62-69-60(43-8-4-2-5-9-43)68-61(70-62)44-10-6-3-7-11-44)32-49(55)45-19-25-54(48(31-45)42-17-12-38(34-63)13-18-42)71-56-22-14-39(35-64)28-50(56)51-29-40(36-65)15-23-57(51)71/h2-33H
• InChIKey: HJJUNELYDMCHOJ-UHFFFAOYSA-N
• XLogP: 14.44
• TPSA: 148.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.01
LogP ≤ 5	14.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[4-[2-(3-cyano-6-isocyanocarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(4-cyanophenyl)phenyl]carbazole-3,6-dicarbonitrile?

The IUPAC name of 9-[4-[2-(3-cyano-6-isocyanocarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(4-cyanophenyl)phenyl]carbazole-3,6-dicarbonitrile (CID 162472052) is 9-[4-[2-(3-cyano-6-isocyanocarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(4-cyanophenyl)phenyl]carbazole-3,6-dicarbonitrile.

What is the SMILES notation for 9-[4-[2-(3-cyano-6-isocyanocarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(4-cyanophenyl)phenyl]carbazole-3,6-dicarbonitrile?

The canonical SMILES for 9-[4-[2-(3-cyano-6-isocyanocarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(4-cyanophenyl)phenyl]carbazole-3,6-dicarbonitrile is [C-]#[N+]c1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1ccc(-n2c3ccc(C#N)cc3c3cc(C#N)ccc32)c(-c2ccc(C#N)cc2)c1.

What is the InChIKey of 9-[4-[2-(3-cyano-6-isocyanocarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(4-cyanophenyl)phenyl]carbazole-3,6-dicarbonitrile?

The InChIKey is HJJUNELYDMCHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H32N10/c1-67-47-21-27-59-53(33-47)52-30-41(37-66)16-24-58(52)72(59)55-26-20-46(62-69-60(43-8-4-2-5-9-43)68-61(70-62)44-10-6-3-7-11-44)32-49(55)45-19-25-54(48(31-45)42-17-12-38(34-63)13-18-42)71-56-22-14-39(35-64)28-50(56)51-29-40(36-65)15-23-57(51)71/h2-33H.

What are the key properties of 9-[4-[2-(3-cyano-6-isocyanocarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(4-cyanophenyl)phenyl]carbazole-3,6-dicarbonitrile?

9-[4-[2-(3-cyano-6-isocyanocarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(4-cyanophenyl)phenyl]carbazole-3,6-dicarbonitrile has a molecular weight of 917.01 g/mol, XLogP of 14.44, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[2-(3-cyano-6-isocyanocarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(4-cyanophenyl)phenyl]carbazole-3,6-dicarbonitrile is sourced from PubChem (CID 162472052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).