4-isocyano-3-phenyl-2,6-bis(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile

C62H36N6 — CID 170670751

About 4-isocyano-3-phenyl-2,6-bis(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile

4-isocyano-3-phenyl-2,6-bis(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile (PubChem CID 170670751) has the molecular formula C62H36N6 and a molecular weight of 865.01 g/mol. Its IUPAC name is 4-isocyano-3-phenyl-2,6-bis(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile.

Molecular Properties

• Compound Name: 4-isocyano-3-phenyl-2,6-bis(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile
• PubChem CID: 170670751
• Molecular Formula: C62H36N6
• Molecular Weight: 865.01 g/mol
• Exact Mass: 864.30
• IUPAC Name: 4-isocyano-3-phenyl-2,6-bis(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile
• SMILES: [C-]#[N+]c1cc(-n2c3ccccc3c3c2ccc2c4ccccc4n(-c4ccccc4)c23)c(C#N)c(-n2c3ccccc3c3c2ccc2c4ccccc4n(-c4ccccc4)c23)c1-c1ccccc1
• InChI: InChI=1S/C62H36N6/c1-64-49-37-56(67-52-31-17-13-27-46(52)58-54(67)35-33-44-42-25-11-15-29-50(42)65(60(44)58)40-21-7-3-8-22-40)48(38-63)62(57(49)39-19-5-2-6-20-39)68-53-32-18-14-28-47(53)59-55(68)36-34-45-43-26-12-16-30-51(43)66(61(45)59)41-23-9-4-10-24-41/h2-37H
• InChIKey: DNQBCEONGVUILO-UHFFFAOYSA-N
• XLogP: 16.16
• TPSA: 47.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.01
LogP ≤ 5	16.16
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-3-phenyl-2,6-bis(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile?

The IUPAC name of 4-isocyano-3-phenyl-2,6-bis(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile (CID 170670751) is 4-isocyano-3-phenyl-2,6-bis(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile.

What is the SMILES notation for 4-isocyano-3-phenyl-2,6-bis(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile?

The canonical SMILES for 4-isocyano-3-phenyl-2,6-bis(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile is [C-]#[N+]c1cc(-n2c3ccccc3c3c2ccc2c4ccccc4n(-c4ccccc4)c23)c(C#N)c(-n2c3ccccc3c3c2ccc2c4ccccc4n(-c4ccccc4)c23)c1-c1ccccc1.

What is the InChIKey of 4-isocyano-3-phenyl-2,6-bis(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile?

The InChIKey is DNQBCEONGVUILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H36N6/c1-64-49-37-56(67-52-31-17-13-27-46(52)58-54(67)35-33-44-42-25-11-15-29-50(42)65(60(44)58)40-21-7-3-8-22-40)48(38-63)62(57(49)39-19-5-2-6-20-39)68-53-32-18-14-28-47(53)59-55(68)36-34-45-43-26-12-16-30-51(43)66(61(45)59)41-23-9-4-10-24-41/h2-37H.

What are the key properties of 4-isocyano-3-phenyl-2,6-bis(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile?

4-isocyano-3-phenyl-2,6-bis(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile has a molecular weight of 865.01 g/mol, XLogP of 16.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-isocyano-3-phenyl-2,6-bis(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile is sourced from PubChem (CID 170670751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).