5-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzonitrile

C57H37N5 — CID 153462131

About 5-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzonitrile

5-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzonitrile (PubChem CID 153462131) has the molecular formula C57H37N5 and a molecular weight of 791.96 g/mol. Its IUPAC name is 5-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzonitrile.

Molecular Properties

• Compound Name: 5-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzonitrile
• PubChem CID: 153462131
• Molecular Formula: C57H37N5
• Molecular Weight: 791.96 g/mol
• Exact Mass: 791.30
• IUPAC Name: 5-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzonitrile
• SMILES: [C-]#[N+]c1cc(-n2c3ccc(N(c4ccccc4)c4ccccc4)cc3c3c4ccccc4ccc32)c(C#N)cc1-n1c2ccccc2c2ccc3c(c21)C(C)(C)c1ccccc1-3
• InChI: InChI=1S/C57H37N5/c1-57(2)47-24-14-12-22-42(47)44-28-29-45-43-23-13-15-25-49(43)62(56(45)55(44)57)53-32-37(35-58)52(34-48(53)59-3)61-50-31-27-40(60(38-17-6-4-7-18-38)39-19-8-5-9-20-39)33-46(50)54-41-21-11-10-16-36(41)26-30-51(54)61/h4-34H,1-2H3
• InChIKey: KCNIMJTXGLCNPT-UHFFFAOYSA-N
• XLogP: 15.23
• TPSA: 41.25 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.96
LogP ≤ 5	15.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzonitrile?

The IUPAC name of 5-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzonitrile (CID 153462131) is 5-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzonitrile.

What is the SMILES notation for 5-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzonitrile?

The canonical SMILES for 5-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzonitrile is [C-]#[N+]c1cc(-n2c3ccc(N(c4ccccc4)c4ccccc4)cc3c3c4ccccc4ccc32)c(C#N)cc1-n1c2ccccc2c2ccc3c(c21)C(C)(C)c1ccccc1-3.

What is the InChIKey of 5-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzonitrile?

The InChIKey is KCNIMJTXGLCNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H37N5/c1-57(2)47-24-14-12-22-42(47)44-28-29-45-43-23-13-15-25-49(43)62(56(45)55(44)57)53-32-37(35-58)52(34-48(53)59-3)61-50-31-27-40(60(38-17-6-4-7-18-38)39-19-8-5-9-20-39)33-46(50)54-41-21-11-10-16-36(41)26-30-51(54)61/h4-34H,1-2H3.

What are the key properties of 5-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzonitrile?

5-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzonitrile has a molecular weight of 791.96 g/mol, XLogP of 15.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzonitrile is sourced from PubChem (CID 153462131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).