9-[3-[3-cyano-4-[2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile

C45H25N5 — CID 155603697

About 9-[3-[3-cyano-4-[2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile

9-[3-[3-cyano-4-[2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile (PubChem CID 155603697) has the molecular formula C45H25N5 and a molecular weight of 635.73 g/mol. Its IUPAC name is 9-[3-[3-cyano-4-[2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[3-[3-cyano-4-[2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
• PubChem CID: 155603697
• Molecular Formula: C45H25N5
• Molecular Weight: 635.73 g/mol
• Exact Mass: 635.21
• IUPAC Name: 9-[3-[3-cyano-4-[2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
• SMILES: [C-]#[N+]c1cccc2c3ccccc3n(-c3ccccc3-c3ccc(-c4cccc(-n5c6ccccc6c6cc(C#N)ccc65)c4)cc3C#N)c12
• InChI: InChI=1S/C45H25N5/c1-48-40-16-9-15-38-36-13-3-7-19-43(36)50(45(38)40)42-18-6-2-12-35(42)34-22-21-31(25-32(34)28-47)30-10-8-11-33(26-30)49-41-17-5-4-14-37(41)39-24-29(27-46)20-23-44(39)49/h2-26H
• InChIKey: TUZQCKNEWWXUKK-UHFFFAOYSA-N
• XLogP: 11.51
• TPSA: 61.80 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.73
LogP ≤ 5	11.51
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 9-[3-[3-cyano-4-[2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile?

The IUPAC name of 9-[3-[3-cyano-4-[2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile (CID 155603697) is 9-[3-[3-cyano-4-[2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile.

What is the SMILES notation for 9-[3-[3-cyano-4-[2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile?

The canonical SMILES for 9-[3-[3-cyano-4-[2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile is [C-]#[N+]c1cccc2c3ccccc3n(-c3ccccc3-c3ccc(-c4cccc(-n5c6ccccc6c6cc(C#N)ccc65)c4)cc3C#N)c12.

What is the InChIKey of 9-[3-[3-cyano-4-[2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile?

The InChIKey is TUZQCKNEWWXUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25N5/c1-48-40-16-9-15-38-36-13-3-7-19-43(36)50(45(38)40)42-18-6-2-12-35(42)34-22-21-31(25-32(34)28-47)30-10-8-11-33(26-30)49-41-17-5-4-14-37(41)39-24-29(27-46)20-23-44(39)49/h2-26H.

What are the key properties of 9-[3-[3-cyano-4-[2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile?

9-[3-[3-cyano-4-[2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile has a molecular weight of 635.73 g/mol, XLogP of 11.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[3-cyano-4-[2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 155603697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).