5-benzo[c]carbazol-7-yl-4-isocyano-2-[10-(9-phenylcarbazol-3-yl)benzo[c]carbazol-7-yl]benzonitrile

C58H33N5 — CID 153462349

About 5-benzo[c]carbazol-7-yl-4-isocyano-2-[10-(9-phenylcarbazol-3-yl)benzo[c]carbazol-7-yl]benzonitrile

5-benzo[c]carbazol-7-yl-4-isocyano-2-[10-(9-phenylcarbazol-3-yl)benzo[c]carbazol-7-yl]benzonitrile (PubChem CID 153462349) has the molecular formula C58H33N5 and a molecular weight of 799.94 g/mol. Its IUPAC name is 5-benzo[c]carbazol-7-yl-4-isocyano-2-[10-(9-phenylcarbazol-3-yl)benzo[c]carbazol-7-yl]benzonitrile.

Molecular Properties

• Compound Name: 5-benzo[c]carbazol-7-yl-4-isocyano-2-[10-(9-phenylcarbazol-3-yl)benzo[c]carbazol-7-yl]benzonitrile
• PubChem CID: 153462349
• Molecular Formula: C58H33N5
• Molecular Weight: 799.94 g/mol
• Exact Mass: 799.27
• IUPAC Name: 5-benzo[c]carbazol-7-yl-4-isocyano-2-[10-(9-phenylcarbazol-3-yl)benzo[c]carbazol-7-yl]benzonitrile
• SMILES: [C-]#[N+]c1cc(-n2c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3c3c4ccccc4ccc32)c(C#N)cc1-n1c2ccccc2c2c3ccccc3ccc21
• InChI: InChI=1S/C58H33N5/c1-60-48-34-55(40(35-59)33-56(48)63-50-22-12-10-20-45(50)57-42-17-7-5-13-36(42)23-29-53(57)63)62-52-28-26-39(32-47(52)58-43-18-8-6-14-37(43)24-30-54(58)62)38-25-27-51-46(31-38)44-19-9-11-21-49(44)61(51)41-15-3-2-4-16-41/h2-34H
• InChIKey: LOIBTUODRUQFKM-UHFFFAOYSA-N
• XLogP: 15.37
• TPSA: 42.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.94
LogP ≤ 5	15.37
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-benzo[c]carbazol-7-yl-4-isocyano-2-[10-(9-phenylcarbazol-3-yl)benzo[c]carbazol-7-yl]benzonitrile?

The IUPAC name of 5-benzo[c]carbazol-7-yl-4-isocyano-2-[10-(9-phenylcarbazol-3-yl)benzo[c]carbazol-7-yl]benzonitrile (CID 153462349) is 5-benzo[c]carbazol-7-yl-4-isocyano-2-[10-(9-phenylcarbazol-3-yl)benzo[c]carbazol-7-yl]benzonitrile.

What is the SMILES notation for 5-benzo[c]carbazol-7-yl-4-isocyano-2-[10-(9-phenylcarbazol-3-yl)benzo[c]carbazol-7-yl]benzonitrile?

The canonical SMILES for 5-benzo[c]carbazol-7-yl-4-isocyano-2-[10-(9-phenylcarbazol-3-yl)benzo[c]carbazol-7-yl]benzonitrile is [C-]#[N+]c1cc(-n2c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3c3c4ccccc4ccc32)c(C#N)cc1-n1c2ccccc2c2c3ccccc3ccc21.

What is the InChIKey of 5-benzo[c]carbazol-7-yl-4-isocyano-2-[10-(9-phenylcarbazol-3-yl)benzo[c]carbazol-7-yl]benzonitrile?

The InChIKey is LOIBTUODRUQFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H33N5/c1-60-48-34-55(40(35-59)33-56(48)63-50-22-12-10-20-45(50)57-42-17-7-5-13-36(42)23-29-53(57)63)62-52-28-26-39(32-47(52)58-43-18-8-6-14-37(43)24-30-54(58)62)38-25-27-51-46(31-38)44-19-9-11-21-49(44)61(51)41-15-3-2-4-16-41/h2-34H.

What are the key properties of 5-benzo[c]carbazol-7-yl-4-isocyano-2-[10-(9-phenylcarbazol-3-yl)benzo[c]carbazol-7-yl]benzonitrile?

5-benzo[c]carbazol-7-yl-4-isocyano-2-[10-(9-phenylcarbazol-3-yl)benzo[c]carbazol-7-yl]benzonitrile has a molecular weight of 799.94 g/mol, XLogP of 15.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzo[c]carbazol-7-yl-4-isocyano-2-[10-(9-phenylcarbazol-3-yl)benzo[c]carbazol-7-yl]benzonitrile is sourced from PubChem (CID 153462349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).