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

C45H25N5 — CID 155604030

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

9-[2-[3-[2-cyano-3-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile (PubChem CID 155604030) has the molecular formula C45H25N5 and a molecular weight of 635.73 g/mol. Its IUPAC name is 9-[2-[3-[2-cyano-3-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[2-[3-[2-cyano-3-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
• PubChem CID: 155604030
• Molecular Formula: C45H25N5
• Molecular Weight: 635.73 g/mol
• Exact Mass: 635.21
• IUPAC Name: 9-[2-[3-[2-cyano-3-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
• SMILES: [C-]#[N+]c1cccc2c3ccccc3n(-c3cccc(-c4cccc(-c5ccccc5-n5c6ccccc6c6cc(C#N)ccc65)c4)c3C#N)c12
• InChI: InChI=1S/C45H25N5/c1-48-39-18-9-17-36-34-14-3-7-21-42(34)50(45(36)39)43-22-10-16-32(38(43)28-47)30-11-8-12-31(26-30)33-13-2-5-19-40(33)49-41-20-6-4-15-35(41)37-25-29(27-46)23-24-44(37)49/h2-26H
• InChIKey: HCPSHIIJGWRDHF-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-[2-[3-[2-cyano-3-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile?

The IUPAC name of 9-[2-[3-[2-cyano-3-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile (CID 155604030) is 9-[2-[3-[2-cyano-3-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile.

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

The canonical SMILES for 9-[2-[3-[2-cyano-3-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile is [C-]#[N+]c1cccc2c3ccccc3n(-c3cccc(-c4cccc(-c5ccccc5-n5c6ccccc6c6cc(C#N)ccc65)c4)c3C#N)c12.

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

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

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

9-[2-[3-[2-cyano-3-(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-[2-[3-[2-cyano-3-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 155604030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).