3-carbazol-9-yl-5-[3-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile;3-(3-carbazol-9-ylphenyl)-5-(3-isocyanocarbazol-9-yl)benzonitrile

C76H44N8 — CID 158377792

About 3-carbazol-9-yl-5-[3-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile;3-(3-carbazol-9-ylphenyl)-5-(3-isocyanocarbazol-9-yl)benzonitrile

3-carbazol-9-yl-5-[3-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile;3-(3-carbazol-9-ylphenyl)-5-(3-isocyanocarbazol-9-yl)benzonitrile (PubChem CID 158377792) has the molecular formula C76H44N8 and a molecular weight of 1069.24 g/mol. Its IUPAC name is 3-carbazol-9-yl-5-[3-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile;3-(3-carbazol-9-ylphenyl)-5-(3-isocyanocarbazol-9-yl)benzonitrile.

Molecular Properties

• Compound Name: 3-carbazol-9-yl-5-[3-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile;3-(3-carbazol-9-ylphenyl)-5-(3-isocyanocarbazol-9-yl)benzonitrile
• PubChem CID: 158377792
• Molecular Formula: C76H44N8
• Molecular Weight: 1069.24 g/mol
• Exact Mass: 1068.37
• IUPAC Name: 3-carbazol-9-yl-5-[3-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile;3-(3-carbazol-9-ylphenyl)-5-(3-isocyanocarbazol-9-yl)benzonitrile
• SMILES: [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1cc(C#N)cc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)c1.[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1cccc(-c2cc(C#N)cc(-n3c4ccccc4c4ccccc43)c2)c1
• InChI: InChI=1S/2C38H22N4/c1-40-28-17-18-38-34(23-28)33-13-4-7-16-37(33)41(38)29-10-8-9-26(21-29)27-19-25(24-39)20-30(22-27)42-35-14-5-2-11-31(35)32-12-3-6-15-36(32)42;1-40-28-17-18-38-34(23-28)33-13-4-7-16-37(33)42(38)30-20-25(24-39)19-27(22-30)26-9-8-10-29(21-26)41-35-14-5-2-11-31(35)32-12-3-6-15-36(32)41/h2*2-23H
• InChIKey: GVKKEAKUVRJCSN-UHFFFAOYSA-N
• XLogP: 19.94
• TPSA: 76.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1069.24
LogP ≤ 5	19.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-carbazol-9-yl-5-[3-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile;3-(3-carbazol-9-ylphenyl)-5-(3-isocyanocarbazol-9-yl)benzonitrile?

The IUPAC name of 3-carbazol-9-yl-5-[3-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile;3-(3-carbazol-9-ylphenyl)-5-(3-isocyanocarbazol-9-yl)benzonitrile (CID 158377792) is 3-carbazol-9-yl-5-[3-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile;3-(3-carbazol-9-ylphenyl)-5-(3-isocyanocarbazol-9-yl)benzonitrile.

What is the SMILES notation for 3-carbazol-9-yl-5-[3-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile;3-(3-carbazol-9-ylphenyl)-5-(3-isocyanocarbazol-9-yl)benzonitrile?

The canonical SMILES for 3-carbazol-9-yl-5-[3-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile;3-(3-carbazol-9-ylphenyl)-5-(3-isocyanocarbazol-9-yl)benzonitrile is [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1cc(C#N)cc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)c1.[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1cccc(-c2cc(C#N)cc(-n3c4ccccc4c4ccccc43)c2)c1.

What is the InChIKey of 3-carbazol-9-yl-5-[3-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile;3-(3-carbazol-9-ylphenyl)-5-(3-isocyanocarbazol-9-yl)benzonitrile?

The InChIKey is GVKKEAKUVRJCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C38H22N4/c1-40-28-17-18-38-34(23-28)33-13-4-7-16-37(33)41(38)29-10-8-9-26(21-29)27-19-25(24-39)20-30(22-27)42-35-14-5-2-11-31(35)32-12-3-6-15-36(32)42;1-40-28-17-18-38-34(23-28)33-13-4-7-16-37(33)42(38)30-20-25(24-39)19-27(22-30)26-9-8-10-29(21-26)41-35-14-5-2-11-31(35)32-12-3-6-15-36(32)41/h2*2-23H.

What are the key properties of 3-carbazol-9-yl-5-[3-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile;3-(3-carbazol-9-ylphenyl)-5-(3-isocyanocarbazol-9-yl)benzonitrile?

3-carbazol-9-yl-5-[3-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile;3-(3-carbazol-9-ylphenyl)-5-(3-isocyanocarbazol-9-yl)benzonitrile has a molecular weight of 1069.24 g/mol, XLogP of 19.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-carbazol-9-yl-5-[3-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile;3-(3-carbazol-9-ylphenyl)-5-(3-isocyanocarbazol-9-yl)benzonitrile is sourced from PubChem (CID 158377792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).