9-[3-[2-cyano-5-(3-isocyanocarbazol-9-yl)-3-phenylphenyl]phenyl]carbazole-3-carbonitrile

C45H25N5 — CID 140822491

About 9-[3-[2-cyano-5-(3-isocyanocarbazol-9-yl)-3-phenylphenyl]phenyl]carbazole-3-carbonitrile

9-[3-[2-cyano-5-(3-isocyanocarbazol-9-yl)-3-phenylphenyl]phenyl]carbazole-3-carbonitrile (PubChem CID 140822491) has the molecular formula C45H25N5 and a molecular weight of 635.73 g/mol. Its IUPAC name is 9-[3-[2-cyano-5-(3-isocyanocarbazol-9-yl)-3-phenylphenyl]phenyl]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[3-[2-cyano-5-(3-isocyanocarbazol-9-yl)-3-phenylphenyl]phenyl]carbazole-3-carbonitrile
• PubChem CID: 140822491
• Molecular Formula: C45H25N5
• Molecular Weight: 635.73 g/mol
• Exact Mass: 635.21
• IUPAC Name: 9-[3-[2-cyano-5-(3-isocyanocarbazol-9-yl)-3-phenylphenyl]phenyl]carbazole-3-carbonitrile
• SMILES: [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1cc(-c2ccccc2)c(C#N)c(-c2cccc(-n3c4ccccc4c4cc(C#N)ccc43)c2)c1
• InChI: InChI=1S/C45H25N5/c1-48-32-19-21-45-40(24-32)36-15-6-8-17-43(36)50(45)34-25-37(30-10-3-2-4-11-30)41(28-47)38(26-34)31-12-9-13-33(23-31)49-42-16-7-5-14-35(42)39-22-29(27-46)18-20-44(39)49/h2-26H
• InChIKey: LPODJGNFXJUGGF-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-[2-cyano-5-(3-isocyanocarbazol-9-yl)-3-phenylphenyl]phenyl]carbazole-3-carbonitrile?

The IUPAC name of 9-[3-[2-cyano-5-(3-isocyanocarbazol-9-yl)-3-phenylphenyl]phenyl]carbazole-3-carbonitrile (CID 140822491) is 9-[3-[2-cyano-5-(3-isocyanocarbazol-9-yl)-3-phenylphenyl]phenyl]carbazole-3-carbonitrile.

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

The canonical SMILES for 9-[3-[2-cyano-5-(3-isocyanocarbazol-9-yl)-3-phenylphenyl]phenyl]carbazole-3-carbonitrile is [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1cc(-c2ccccc2)c(C#N)c(-c2cccc(-n3c4ccccc4c4cc(C#N)ccc43)c2)c1.

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

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

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

9-[3-[2-cyano-5-(3-isocyanocarbazol-9-yl)-3-phenylphenyl]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-[2-cyano-5-(3-isocyanocarbazol-9-yl)-3-phenylphenyl]phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 140822491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).