4-benzo[c]carbazol-7-yl-5-isocyano-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile

C54H31N5 — CID 153462299

About 4-benzo[c]carbazol-7-yl-5-isocyano-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile

4-benzo[c]carbazol-7-yl-5-isocyano-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile (PubChem CID 153462299) has the molecular formula C54H31N5 and a molecular weight of 749.88 g/mol. Its IUPAC name is 4-benzo[c]carbazol-7-yl-5-isocyano-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-benzo[c]carbazol-7-yl-5-isocyano-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile
• PubChem CID: 153462299
• Molecular Formula: C54H31N5
• Molecular Weight: 749.88 g/mol
• Exact Mass: 749.26
• IUPAC Name: 4-benzo[c]carbazol-7-yl-5-isocyano-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile
• SMILES: [C-]#[N+]c1cc(C#N)c(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)cc1-n1c2ccccc2c2c3ccccc3ccc21
• InChI: InChI=1S/C54H31N5/c1-56-45-31-37(33-55)52(32-53(45)59-48-22-12-9-19-42(48)54-39-16-6-5-13-34(39)23-28-51(54)59)58-47-21-11-8-18-41(47)44-30-36(25-27-50(44)58)35-24-26-49-43(29-35)40-17-7-10-20-46(40)57(49)38-14-3-2-4-15-38/h2-32H
• InChIKey: RQHCZICRJHBVLS-UHFFFAOYSA-N
• XLogP: 14.22
• TPSA: 42.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.88
LogP ≤ 5	14.22
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 4-benzo[c]carbazol-7-yl-5-isocyano-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile?

The IUPAC name of 4-benzo[c]carbazol-7-yl-5-isocyano-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile (CID 153462299) is 4-benzo[c]carbazol-7-yl-5-isocyano-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile.

What is the SMILES notation for 4-benzo[c]carbazol-7-yl-5-isocyano-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile?

The canonical SMILES for 4-benzo[c]carbazol-7-yl-5-isocyano-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile is [C-]#[N+]c1cc(C#N)c(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)cc1-n1c2ccccc2c2c3ccccc3ccc21.

What is the InChIKey of 4-benzo[c]carbazol-7-yl-5-isocyano-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile?

The InChIKey is RQHCZICRJHBVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H31N5/c1-56-45-31-37(33-55)52(32-53(45)59-48-22-12-9-19-42(48)54-39-16-6-5-13-34(39)23-28-51(54)59)58-47-21-11-8-18-41(47)44-30-36(25-27-50(44)58)35-24-26-49-43(29-35)40-17-7-10-20-46(40)57(49)38-14-3-2-4-15-38/h2-32H.

What are the key properties of 4-benzo[c]carbazol-7-yl-5-isocyano-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile?

4-benzo[c]carbazol-7-yl-5-isocyano-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile has a molecular weight of 749.88 g/mol, XLogP of 14.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzo[c]carbazol-7-yl-5-isocyano-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 153462299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).