5-isocyano-2,3,4-triphenyl-6-(8-phenylpyrido[4,3-b]indol-5-yl)benzonitrile

C43H26N4 — CID 140705035

About 5-isocyano-2,3,4-triphenyl-6-(8-phenylpyrido[4,3-b]indol-5-yl)benzonitrile

5-isocyano-2,3,4-triphenyl-6-(8-phenylpyrido[4,3-b]indol-5-yl)benzonitrile (PubChem CID 140705035) has the molecular formula C43H26N4 and a molecular weight of 598.71 g/mol. Its IUPAC name is 5-isocyano-2,3,4-triphenyl-6-(8-phenylpyrido[4,3-b]indol-5-yl)benzonitrile.

Molecular Properties

• Compound Name: 5-isocyano-2,3,4-triphenyl-6-(8-phenylpyrido[4,3-b]indol-5-yl)benzonitrile
• PubChem CID: 140705035
• Molecular Formula: C43H26N4
• Molecular Weight: 598.71 g/mol
• Exact Mass: 598.22
• IUPAC Name: 5-isocyano-2,3,4-triphenyl-6-(8-phenylpyrido[4,3-b]indol-5-yl)benzonitrile
• SMILES: [C-]#[N+]c1c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c(C#N)c1-n1c2ccncc2c2cc(-c3ccccc3)ccc21
• InChI: InChI=1S/C43H26N4/c1-45-42-41(32-20-12-5-13-21-32)40(31-18-10-4-11-19-31)39(30-16-8-3-9-17-30)35(27-44)43(42)47-37-23-22-33(29-14-6-2-7-15-29)26-34(37)36-28-46-25-24-38(36)47/h2-26,28H
• InChIKey: XQNKTAMCQNKAQI-UHFFFAOYSA-N
• XLogP: 11.27
• TPSA: 45.97 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.71
LogP ≤ 5	11.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-isocyano-2,3,4-triphenyl-6-(8-phenylpyrido[4,3-b]indol-5-yl)benzonitrile?

The IUPAC name of 5-isocyano-2,3,4-triphenyl-6-(8-phenylpyrido[4,3-b]indol-5-yl)benzonitrile (CID 140705035) is 5-isocyano-2,3,4-triphenyl-6-(8-phenylpyrido[4,3-b]indol-5-yl)benzonitrile.

What is the SMILES notation for 5-isocyano-2,3,4-triphenyl-6-(8-phenylpyrido[4,3-b]indol-5-yl)benzonitrile?

The canonical SMILES for 5-isocyano-2,3,4-triphenyl-6-(8-phenylpyrido[4,3-b]indol-5-yl)benzonitrile is [C-]#[N+]c1c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c(C#N)c1-n1c2ccncc2c2cc(-c3ccccc3)ccc21.

What is the InChIKey of 5-isocyano-2,3,4-triphenyl-6-(8-phenylpyrido[4,3-b]indol-5-yl)benzonitrile?

The InChIKey is XQNKTAMCQNKAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26N4/c1-45-42-41(32-20-12-5-13-21-32)40(31-18-10-4-11-19-31)39(30-16-8-3-9-17-30)35(27-44)43(42)47-37-23-22-33(29-14-6-2-7-15-29)26-34(37)36-28-46-25-24-38(36)47/h2-26,28H.

What are the key properties of 5-isocyano-2,3,4-triphenyl-6-(8-phenylpyrido[4,3-b]indol-5-yl)benzonitrile?

5-isocyano-2,3,4-triphenyl-6-(8-phenylpyrido[4,3-b]indol-5-yl)benzonitrile has a molecular weight of 598.71 g/mol, XLogP of 11.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-isocyano-2,3,4-triphenyl-6-(8-phenylpyrido[4,3-b]indol-5-yl)benzonitrile is sourced from PubChem (CID 140705035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).