5-isocyano-3-methyl-2-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzonitrile

C39H24N4 — CID 159576934

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

5-isocyano-3-methyl-2-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzonitrile (PubChem CID 159576934) has the molecular formula C39H24N4 and a molecular weight of 548.65 g/mol. Its IUPAC name is 5-isocyano-3-methyl-2-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 5-isocyano-3-methyl-2-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzonitrile
• PubChem CID: 159576934
• Molecular Formula: C39H24N4
• Molecular Weight: 548.65 g/mol
• Exact Mass: 548.20
• IUPAC Name: 5-isocyano-3-methyl-2-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzonitrile
• SMILES: [C-]#[N+]c1cc(C)c(-n2c3ccccc3c3c(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cccc32)c(C#N)c1
• InChI: InChI=1S/C39H24N4/c1-25-21-28(41-2)22-27(24-40)39(25)43-35-17-9-7-14-33(35)38-30(15-10-18-36(38)43)26-19-20-32-31-13-6-8-16-34(31)42(37(32)23-26)29-11-4-3-5-12-29/h3-23H,1H3
• InChIKey: AVHXKCIWFRAFQR-UHFFFAOYSA-N
• XLogP: 10.28
• TPSA: 38.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.65
LogP ≤ 5	10.28
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 5-isocyano-3-methyl-2-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzonitrile?

The IUPAC name of 5-isocyano-3-methyl-2-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzonitrile (CID 159576934) is 5-isocyano-3-methyl-2-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzonitrile.

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

The canonical SMILES for 5-isocyano-3-methyl-2-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzonitrile is [C-]#[N+]c1cc(C)c(-n2c3ccccc3c3c(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cccc32)c(C#N)c1.

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

The InChIKey is AVHXKCIWFRAFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24N4/c1-25-21-28(41-2)22-27(24-40)39(25)43-35-17-9-7-14-33(35)38-30(15-10-18-36(38)43)26-19-20-32-31-13-6-8-16-34(31)42(37(32)23-26)29-11-4-3-5-12-29/h3-23H,1H3.

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

5-isocyano-3-methyl-2-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzonitrile has a molecular weight of 548.65 g/mol, XLogP of 10.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-isocyano-3-methyl-2-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 159576934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).