3-[2-isocyano-4,5-bis[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]benzonitrile

C56H42N4 — CID 155647004

About 3-[2-isocyano-4,5-bis[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]benzonitrile

3-[2-isocyano-4,5-bis[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]benzonitrile (PubChem CID 155647004) has the molecular formula C56H42N4 and a molecular weight of 770.98 g/mol. Its IUPAC name is 3-[2-isocyano-4,5-bis[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[2-isocyano-4,5-bis[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]benzonitrile
• PubChem CID: 155647004
• Molecular Formula: C56H42N4
• Molecular Weight: 770.98 g/mol
• Exact Mass: 770.34
• IUPAC Name: 3-[2-isocyano-4,5-bis[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]benzonitrile
• SMILES: [C-]#[N+]c1cc(-n2c3ccccc3c3cc(-c4c(C)cc(C)cc4C)ccc32)c(-n2c3ccccc3c3cc(-c4c(C)cc(C)cc4C)ccc32)cc1-c1cccc(C#N)c1
• InChI: InChI=1S/C56H42N4/c1-33-23-35(3)55(36(4)24-33)41-19-21-51-46(28-41)43-15-8-10-17-49(43)59(51)53-30-45(40-14-12-13-39(27-40)32-57)48(58-7)31-54(53)60-50-18-11-9-16-44(50)47-29-42(20-22-52(47)60)56-37(5)25-34(2)26-38(56)6/h8-31H,1-6H3
• InChIKey: QZHCTYXBHVDHSS-UHFFFAOYSA-N
• XLogP: 15.15
• TPSA: 38.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.98
LogP ≤ 5	15.15
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 3-[2-isocyano-4,5-bis[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]benzonitrile?

The IUPAC name of 3-[2-isocyano-4,5-bis[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]benzonitrile (CID 155647004) is 3-[2-isocyano-4,5-bis[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]benzonitrile.

What is the SMILES notation for 3-[2-isocyano-4,5-bis[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]benzonitrile?

The canonical SMILES for 3-[2-isocyano-4,5-bis[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]benzonitrile is [C-]#[N+]c1cc(-n2c3ccccc3c3cc(-c4c(C)cc(C)cc4C)ccc32)c(-n2c3ccccc3c3cc(-c4c(C)cc(C)cc4C)ccc32)cc1-c1cccc(C#N)c1.

What is the InChIKey of 3-[2-isocyano-4,5-bis[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]benzonitrile?

The InChIKey is QZHCTYXBHVDHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H42N4/c1-33-23-35(3)55(36(4)24-33)41-19-21-51-46(28-41)43-15-8-10-17-49(43)59(51)53-30-45(40-14-12-13-39(27-40)32-57)48(58-7)31-54(53)60-50-18-11-9-16-44(50)47-29-42(20-22-52(47)60)56-37(5)25-34(2)26-38(56)6/h8-31H,1-6H3.

What are the key properties of 3-[2-isocyano-4,5-bis[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]benzonitrile?

3-[2-isocyano-4,5-bis[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]benzonitrile has a molecular weight of 770.98 g/mol, XLogP of 15.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-isocyano-4,5-bis[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]benzonitrile is sourced from PubChem (CID 155647004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).