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

C67H42N6 — CID 155657133

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

4-isocyano-5-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]-2-[2-(N-phenylanilino)-12H-indeno[1,2-c]carbazol-5-yl]benzonitrile (PubChem CID 155657133) has the molecular formula C67H42N6 and a molecular weight of 931.12 g/mol. Its IUPAC name is 4-isocyano-5-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]-2-[2-(N-phenylanilino)-12H-indeno[1,2-c]carbazol-5-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-isocyano-5-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]-2-[2-(N-phenylanilino)-12H-indeno[1,2-c]carbazol-5-yl]benzonitrile
• PubChem CID: 155657133
• Molecular Formula: C67H42N6
• Molecular Weight: 931.12 g/mol
• Exact Mass: 930.35
• IUPAC Name: 4-isocyano-5-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]-2-[2-(N-phenylanilino)-12H-indeno[1,2-c]carbazol-5-yl]benzonitrile
• SMILES: [C-]#[N+]c1cc(-n2c3ccc(N(c4ccccc4)c4ccccc4)cc3c3c4c(ccc32)-c2ccccc2C4)c(C#N)cc1-n1c2ccc(N(c3ccccc3)c3ccccc3)cc2c2c3ccccc3ccc21
• InChI: InChI=1S/C67H42N6/c1-69-59-42-64(72-60-35-31-52(71(49-24-10-4-11-25-49)50-26-12-5-13-27-50)41-58(60)67-56-38-45-19-15-16-28-53(45)55(56)33-37-63(67)72)46(43-68)39-65(59)73-61-36-32-51(70(47-20-6-2-7-21-47)48-22-8-3-9-23-48)40-57(61)66-54-29-17-14-18-44(54)30-34-62(66)73/h2-37,39-42H,38H2
• InChIKey: GBNOBVDBNCNZAQ-UHFFFAOYSA-N
• XLogP: 17.97
• TPSA: 44.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.12
LogP ≤ 5	17.97
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-5-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]-2-[2-(N-phenylanilino)-12H-indeno[1,2-c]carbazol-5-yl]benzonitrile?

The IUPAC name of 4-isocyano-5-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]-2-[2-(N-phenylanilino)-12H-indeno[1,2-c]carbazol-5-yl]benzonitrile (CID 155657133) is 4-isocyano-5-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]-2-[2-(N-phenylanilino)-12H-indeno[1,2-c]carbazol-5-yl]benzonitrile.

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

The canonical SMILES for 4-isocyano-5-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]-2-[2-(N-phenylanilino)-12H-indeno[1,2-c]carbazol-5-yl]benzonitrile is [C-]#[N+]c1cc(-n2c3ccc(N(c4ccccc4)c4ccccc4)cc3c3c4c(ccc32)-c2ccccc2C4)c(C#N)cc1-n1c2ccc(N(c3ccccc3)c3ccccc3)cc2c2c3ccccc3ccc21.

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

The InChIKey is GBNOBVDBNCNZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H42N6/c1-69-59-42-64(72-60-35-31-52(71(49-24-10-4-11-25-49)50-26-12-5-13-27-50)41-58(60)67-56-38-45-19-15-16-28-53(45)55(56)33-37-63(67)72)46(43-68)39-65(59)73-61-36-32-51(70(47-20-6-2-7-21-47)48-22-8-3-9-23-48)40-57(61)66-54-29-17-14-18-44(54)30-34-62(66)73/h2-37,39-42H,38H2.

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

4-isocyano-5-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]-2-[2-(N-phenylanilino)-12H-indeno[1,2-c]carbazol-5-yl]benzonitrile has a molecular weight of 931.12 g/mol, XLogP of 17.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-isocyano-5-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]-2-[2-(N-phenylanilino)-12H-indeno[1,2-c]carbazol-5-yl]benzonitrile is sourced from PubChem (CID 155657133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).