5-carbazol-9-yl-4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzonitrile

C48H29N5 — CID 153462687

About 5-carbazol-9-yl-4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzonitrile

5-carbazol-9-yl-4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzonitrile (PubChem CID 153462687) has the molecular formula C48H29N5 and a molecular weight of 675.80 g/mol. Its IUPAC name is 5-carbazol-9-yl-4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzonitrile.

Molecular Properties

• Compound Name: 5-carbazol-9-yl-4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzonitrile
• PubChem CID: 153462687
• Molecular Formula: C48H29N5
• Molecular Weight: 675.80 g/mol
• Exact Mass: 675.24
• IUPAC Name: 5-carbazol-9-yl-4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzonitrile
• SMILES: [C-]#[N+]c1cc(-n2c3ccc(N(c4ccccc4)c4ccccc4)cc3c3c4ccccc4ccc32)c(C#N)cc1-n1c2ccccc2c2ccccc21
• InChI: InChI=1S/C48H29N5/c1-50-41-30-46(33(31-49)28-47(41)52-42-22-12-10-20-38(42)39-21-11-13-23-43(39)52)53-44-27-25-36(51(34-15-4-2-5-16-34)35-17-6-3-7-18-35)29-40(44)48-37-19-9-8-14-32(37)24-26-45(48)53/h2-30H
• InChIKey: NNCQOKXYPUADNV-UHFFFAOYSA-N
• XLogP: 12.93
• TPSA: 41.25 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.80
LogP ≤ 5	12.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-carbazol-9-yl-4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzonitrile?

The IUPAC name of 5-carbazol-9-yl-4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzonitrile (CID 153462687) is 5-carbazol-9-yl-4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzonitrile.

What is the SMILES notation for 5-carbazol-9-yl-4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzonitrile?

The canonical SMILES for 5-carbazol-9-yl-4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzonitrile is [C-]#[N+]c1cc(-n2c3ccc(N(c4ccccc4)c4ccccc4)cc3c3c4ccccc4ccc32)c(C#N)cc1-n1c2ccccc2c2ccccc21.

What is the InChIKey of 5-carbazol-9-yl-4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzonitrile?

The InChIKey is NNCQOKXYPUADNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N5/c1-50-41-30-46(33(31-49)28-47(41)52-42-22-12-10-20-38(42)39-21-11-13-23-43(39)52)53-44-27-25-36(51(34-15-4-2-5-16-34)35-17-6-3-7-18-35)29-40(44)48-37-19-9-8-14-32(37)24-26-45(48)53/h2-30H.

What are the key properties of 5-carbazol-9-yl-4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzonitrile?

5-carbazol-9-yl-4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzonitrile has a molecular weight of 675.80 g/mol, XLogP of 12.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-carbazol-9-yl-4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzonitrile is sourced from PubChem (CID 153462687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).