2-isocyano-3,6-diphenyl-4,5-bis[4-(N-phenylanilino)phenyl]benzonitrile

C56H38N4 — CID 140728590

About 2-isocyano-3,6-diphenyl-4,5-bis[4-(N-phenylanilino)phenyl]benzonitrile

2-isocyano-3,6-diphenyl-4,5-bis[4-(N-phenylanilino)phenyl]benzonitrile (PubChem CID 140728590) has the molecular formula C56H38N4 and a molecular weight of 766.95 g/mol. Its IUPAC name is 2-isocyano-3,6-diphenyl-4,5-bis[4-(N-phenylanilino)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-isocyano-3,6-diphenyl-4,5-bis[4-(N-phenylanilino)phenyl]benzonitrile
• PubChem CID: 140728590
• Molecular Formula: C56H38N4
• Molecular Weight: 766.95 g/mol
• Exact Mass: 766.31
• IUPAC Name: 2-isocyano-3,6-diphenyl-4,5-bis[4-(N-phenylanilino)phenyl]benzonitrile
• SMILES: [C-]#[N+]c1c(C#N)c(-c2ccccc2)c(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c1-c1ccccc1
• InChI: InChI=1S/C56H38N4/c1-58-56-51(40-57)52(41-20-8-2-9-21-41)53(43-32-36-49(37-33-43)59(45-24-12-4-13-25-45)46-26-14-5-15-27-46)54(55(56)42-22-10-3-11-23-42)44-34-38-50(39-35-44)60(47-28-16-6-17-29-47)48-30-18-7-19-31-48/h2-39H
• InChIKey: JESBODPLEGFLRG-UHFFFAOYSA-N
• XLogP: 15.72
• TPSA: 34.63 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.95
LogP ≤ 5	15.72
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 2-isocyano-3,6-diphenyl-4,5-bis[4-(N-phenylanilino)phenyl]benzonitrile?

The IUPAC name of 2-isocyano-3,6-diphenyl-4,5-bis[4-(N-phenylanilino)phenyl]benzonitrile (CID 140728590) is 2-isocyano-3,6-diphenyl-4,5-bis[4-(N-phenylanilino)phenyl]benzonitrile.

What is the SMILES notation for 2-isocyano-3,6-diphenyl-4,5-bis[4-(N-phenylanilino)phenyl]benzonitrile?

The canonical SMILES for 2-isocyano-3,6-diphenyl-4,5-bis[4-(N-phenylanilino)phenyl]benzonitrile is [C-]#[N+]c1c(C#N)c(-c2ccccc2)c(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c1-c1ccccc1.

What is the InChIKey of 2-isocyano-3,6-diphenyl-4,5-bis[4-(N-phenylanilino)phenyl]benzonitrile?

The InChIKey is JESBODPLEGFLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H38N4/c1-58-56-51(40-57)52(41-20-8-2-9-21-41)53(43-32-36-49(37-33-43)59(45-24-12-4-13-25-45)46-26-14-5-15-27-46)54(55(56)42-22-10-3-11-23-42)44-34-38-50(39-35-44)60(47-28-16-6-17-29-47)48-30-18-7-19-31-48/h2-39H.

What are the key properties of 2-isocyano-3,6-diphenyl-4,5-bis[4-(N-phenylanilino)phenyl]benzonitrile?

2-isocyano-3,6-diphenyl-4,5-bis[4-(N-phenylanilino)phenyl]benzonitrile has a molecular weight of 766.95 g/mol, XLogP of 15.72, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-isocyano-3,6-diphenyl-4,5-bis[4-(N-phenylanilino)phenyl]benzonitrile is sourced from PubChem (CID 140728590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).