9-[5-isocyano-2-[3-[3-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile

C45H25N5 — CID 155603946

About 9-[5-isocyano-2-[3-[3-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile

9-[5-isocyano-2-[3-[3-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile (PubChem CID 155603946) has the molecular formula C45H25N5 and a molecular weight of 635.73 g/mol. Its IUPAC name is 9-[5-isocyano-2-[3-[3-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[5-isocyano-2-[3-[3-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
• PubChem CID: 155603946
• Molecular Formula: C45H25N5
• Molecular Weight: 635.73 g/mol
• Exact Mass: 635.21
• IUPAC Name: 9-[5-isocyano-2-[3-[3-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
• SMILES: [C-]#[N+]c1ccc(-c2cccc(-c3cccc(-n4c5ccccc5c5cccc([N+]#[C-])c54)c3)c2)c(-n2c3ccccc3c3cc(C#N)ccc32)c1
• InChI: InChI=1S/C45H25N5/c1-47-33-21-22-35(44(27-33)50-42-19-6-4-15-37(42)39-24-29(28-46)20-23-43(39)50)32-12-7-10-30(25-32)31-11-8-13-34(26-31)49-41-18-5-3-14-36(41)38-16-9-17-40(48-2)45(38)49/h3-27H
• InChIKey: FZNFKVCMWRSVGL-UHFFFAOYSA-N
• XLogP: 12.19
• TPSA: 42.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.73
LogP ≤ 5	12.19
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 9-[5-isocyano-2-[3-[3-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile?

The IUPAC name of 9-[5-isocyano-2-[3-[3-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile (CID 155603946) is 9-[5-isocyano-2-[3-[3-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile.

What is the SMILES notation for 9-[5-isocyano-2-[3-[3-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile?

The canonical SMILES for 9-[5-isocyano-2-[3-[3-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile is [C-]#[N+]c1ccc(-c2cccc(-c3cccc(-n4c5ccccc5c5cccc([N+]#[C-])c54)c3)c2)c(-n2c3ccccc3c3cc(C#N)ccc32)c1.

What is the InChIKey of 9-[5-isocyano-2-[3-[3-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile?

The InChIKey is FZNFKVCMWRSVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25N5/c1-47-33-21-22-35(44(27-33)50-42-19-6-4-15-37(42)39-24-29(28-46)20-23-43(39)50)32-12-7-10-30(25-32)31-11-8-13-34(26-31)49-41-18-5-3-14-36(41)38-16-9-17-40(48-2)45(38)49/h3-27H.

What are the key properties of 9-[5-isocyano-2-[3-[3-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile?

9-[5-isocyano-2-[3-[3-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile has a molecular weight of 635.73 g/mol, XLogP of 12.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[5-isocyano-2-[3-[3-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 155603946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).