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

C45H25N5 — CID 155604005

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

9-[4-isocyano-3-[2-[2-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile (PubChem CID 155604005) has the molecular formula C45H25N5 and a molecular weight of 635.73 g/mol. Its IUPAC name is 9-[4-isocyano-3-[2-[2-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[4-isocyano-3-[2-[2-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
• PubChem CID: 155604005
• Molecular Formula: C45H25N5
• Molecular Weight: 635.73 g/mol
• Exact Mass: 635.21
• IUPAC Name: 9-[4-isocyano-3-[2-[2-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
• SMILES: [C-]#[N+]c1ccc(-n2c3ccccc3c3cc(C#N)ccc32)cc1-c1ccccc1-c1ccccc1-n1c2ccccc2c2c([N+]#[C-])cccc21
• InChI: InChI=1S/C45H25N5/c1-47-38-24-23-30(49-40-18-8-6-15-34(40)37-26-29(28-46)22-25-43(37)49)27-36(38)32-13-4-3-12-31(32)33-14-5-9-19-41(33)50-42-20-10-7-16-35(42)45-39(48-2)17-11-21-44(45)50/h3-27H
• InChIKey: ZPHOWMPIUZXRBP-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-[4-isocyano-3-[2-[2-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile?

The IUPAC name of 9-[4-isocyano-3-[2-[2-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile (CID 155604005) is 9-[4-isocyano-3-[2-[2-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile.

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

The canonical SMILES for 9-[4-isocyano-3-[2-[2-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile is [C-]#[N+]c1ccc(-n2c3ccccc3c3cc(C#N)ccc32)cc1-c1ccccc1-c1ccccc1-n1c2ccccc2c2c([N+]#[C-])cccc21.

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

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

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

9-[4-isocyano-3-[2-[2-(4-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-[4-isocyano-3-[2-[2-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 155604005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).