4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]-5-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile

C60H36N6 — CID 153462523

About 4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]-5-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile

4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]-5-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile (PubChem CID 153462523) has the molecular formula C60H36N6 and a molecular weight of 840.99 g/mol. Its IUPAC name is 4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]-5-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile.

Molecular Properties

• Compound Name: 4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]-5-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile
• PubChem CID: 153462523
• Molecular Formula: C60H36N6
• Molecular Weight: 840.99 g/mol
• Exact Mass: 840.30
• IUPAC Name: 4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]-5-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile
• SMILES: [C-]#[N+]c1cc(-n2c3ccc(N(c4ccccc4)c4ccccc4)cc3c3c4ccccc4ccc32)c(C#N)cc1-n1c2ccccc2c2c1ccc1c3ccccc3n(-c3ccccc3)c12
• InChI: InChI=1S/C60H36N6/c1-62-50-37-56(65-53-33-30-44(63(41-18-5-2-6-19-41)42-20-7-3-8-21-42)36-49(53)58-45-24-12-11-17-39(45)29-32-54(58)65)40(38-61)35-57(50)66-52-28-16-14-26-48(52)59-55(66)34-31-47-46-25-13-15-27-51(46)64(60(47)59)43-22-9-4-10-23-43/h2-37H
• InChIKey: SPDXBHCSVUWXIO-UHFFFAOYSA-N
• XLogP: 16.02
• TPSA: 46.18 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.99
LogP ≤ 5	16.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]-5-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile?

The IUPAC name of 4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]-5-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile (CID 153462523) is 4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]-5-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile.

What is the SMILES notation for 4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]-5-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile?

The canonical SMILES for 4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]-5-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile is [C-]#[N+]c1cc(-n2c3ccc(N(c4ccccc4)c4ccccc4)cc3c3c4ccccc4ccc32)c(C#N)cc1-n1c2ccccc2c2c1ccc1c3ccccc3n(-c3ccccc3)c12.

What is the InChIKey of 4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]-5-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile?

The InChIKey is SPDXBHCSVUWXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H36N6/c1-62-50-37-56(65-53-33-30-44(63(41-18-5-2-6-19-41)42-20-7-3-8-21-42)36-49(53)58-45-24-12-11-17-39(45)29-32-54(58)65)40(38-61)35-57(50)66-52-28-16-14-26-48(52)59-55(66)34-31-47-46-25-13-15-27-51(46)64(60(47)59)43-22-9-4-10-23-43/h2-37H.

What are the key properties of 4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]-5-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile?

4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]-5-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile has a molecular weight of 840.99 g/mol, XLogP of 16.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]-5-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile is sourced from PubChem (CID 153462523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).