4-(3-cyano-5-methylphenyl)-3-[2-(3-cyanophenyl)carbazol-9-yl]-5-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile

C53H30N6 — CID 160512308

About 4-(3-cyano-5-methylphenyl)-3-[2-(3-cyanophenyl)carbazol-9-yl]-5-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile

4-(3-cyano-5-methylphenyl)-3-[2-(3-cyanophenyl)carbazol-9-yl]-5-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile (PubChem CID 160512308) has the molecular formula C53H30N6 and a molecular weight of 750.86 g/mol. Its IUPAC name is 4-(3-cyano-5-methylphenyl)-3-[2-(3-cyanophenyl)carbazol-9-yl]-5-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-(3-cyano-5-methylphenyl)-3-[2-(3-cyanophenyl)carbazol-9-yl]-5-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile
• PubChem CID: 160512308
• Molecular Formula: C53H30N6
• Molecular Weight: 750.86 g/mol
• Exact Mass: 750.25
• IUPAC Name: 4-(3-cyano-5-methylphenyl)-3-[2-(3-cyanophenyl)carbazol-9-yl]-5-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile
• SMILES: [C-]#[N+]c1cccc(-c2ccc3c4ccccc4n(-c4cc(C#N)cc(-n5c6ccccc6c6ccc(-c7cccc(C#N)c7)cc65)c4-c4cc(C)cc(C#N)c4)c3c2)c1
• InChI: InChI=1S/C53H30N6/c1-33-21-35(31-55)24-41(22-33)53-51(58-47-15-5-3-13-43(47)45-19-17-39(28-49(45)58)37-10-7-9-34(23-37)30-54)25-36(32-56)26-52(53)59-48-16-6-4-14-44(48)46-20-18-40(29-50(46)59)38-11-8-12-42(27-38)57-2/h3-29H,1H3
• InChIKey: DXGJJEWEUUDZMV-UHFFFAOYSA-N
• XLogP: 13.36
• TPSA: 85.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.86
LogP ≤ 5	13.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-5-methylphenyl)-3-[2-(3-cyanophenyl)carbazol-9-yl]-5-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile?

The IUPAC name of 4-(3-cyano-5-methylphenyl)-3-[2-(3-cyanophenyl)carbazol-9-yl]-5-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile (CID 160512308) is 4-(3-cyano-5-methylphenyl)-3-[2-(3-cyanophenyl)carbazol-9-yl]-5-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile.

What is the SMILES notation for 4-(3-cyano-5-methylphenyl)-3-[2-(3-cyanophenyl)carbazol-9-yl]-5-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile?

The canonical SMILES for 4-(3-cyano-5-methylphenyl)-3-[2-(3-cyanophenyl)carbazol-9-yl]-5-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile is [C-]#[N+]c1cccc(-c2ccc3c4ccccc4n(-c4cc(C#N)cc(-n5c6ccccc6c6ccc(-c7cccc(C#N)c7)cc65)c4-c4cc(C)cc(C#N)c4)c3c2)c1.

What is the InChIKey of 4-(3-cyano-5-methylphenyl)-3-[2-(3-cyanophenyl)carbazol-9-yl]-5-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile?

The InChIKey is DXGJJEWEUUDZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H30N6/c1-33-21-35(31-55)24-41(22-33)53-51(58-47-15-5-3-13-43(47)45-19-17-39(28-49(45)58)37-10-7-9-34(23-37)30-54)25-36(32-56)26-52(53)59-48-16-6-4-14-44(48)46-20-18-40(29-50(46)59)38-11-8-12-42(27-38)57-2/h3-29H,1H3.

What are the key properties of 4-(3-cyano-5-methylphenyl)-3-[2-(3-cyanophenyl)carbazol-9-yl]-5-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile?

4-(3-cyano-5-methylphenyl)-3-[2-(3-cyanophenyl)carbazol-9-yl]-5-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile has a molecular weight of 750.86 g/mol, XLogP of 13.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-cyano-5-methylphenyl)-3-[2-(3-cyanophenyl)carbazol-9-yl]-5-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 160512308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).