2-[3-[9-[3-(3,5-diphenylphenyl)phenyl]carbazol-3-yl]carbazol-9-yl]-3-isocyanobenzonitrile

C56H34N4 — CID 140827120

About 2-[3-[9-[3-(3,5-diphenylphenyl)phenyl]carbazol-3-yl]carbazol-9-yl]-3-isocyanobenzonitrile

2-[3-[9-[3-(3,5-diphenylphenyl)phenyl]carbazol-3-yl]carbazol-9-yl]-3-isocyanobenzonitrile (PubChem CID 140827120) has the molecular formula C56H34N4 and a molecular weight of 762.92 g/mol. Its IUPAC name is 2-[3-[9-[3-(3,5-diphenylphenyl)phenyl]carbazol-3-yl]carbazol-9-yl]-3-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 2-[3-[9-[3-(3,5-diphenylphenyl)phenyl]carbazol-3-yl]carbazol-9-yl]-3-isocyanobenzonitrile
• PubChem CID: 140827120
• Molecular Formula: C56H34N4
• Molecular Weight: 762.92 g/mol
• Exact Mass: 762.28
• IUPAC Name: 2-[3-[9-[3-(3,5-diphenylphenyl)phenyl]carbazol-3-yl]carbazol-9-yl]-3-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1cccc(C#N)c1-n1c2ccccc2c2cc(-c3ccc4c(c3)c3ccccc3n4-c3cccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c3)ccc21
• InChI: InChI=1S/C56H34N4/c1-58-51-23-13-19-42(36-57)56(51)60-53-25-11-9-22-48(53)50-35-41(27-29-55(50)60)40-26-28-54-49(34-40)47-21-8-10-24-52(47)59(54)46-20-12-18-39(33-46)45-31-43(37-14-4-2-5-15-37)30-44(32-45)38-16-6-3-7-17-38/h2-35H
• InChIKey: KIMFBXVYOPGTQH-UHFFFAOYSA-N
• XLogP: 14.97
• TPSA: 38.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.92
LogP ≤ 5	14.97
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 2-[3-[9-[3-(3,5-diphenylphenyl)phenyl]carbazol-3-yl]carbazol-9-yl]-3-isocyanobenzonitrile?

The IUPAC name of 2-[3-[9-[3-(3,5-diphenylphenyl)phenyl]carbazol-3-yl]carbazol-9-yl]-3-isocyanobenzonitrile (CID 140827120) is 2-[3-[9-[3-(3,5-diphenylphenyl)phenyl]carbazol-3-yl]carbazol-9-yl]-3-isocyanobenzonitrile.

What is the SMILES notation for 2-[3-[9-[3-(3,5-diphenylphenyl)phenyl]carbazol-3-yl]carbazol-9-yl]-3-isocyanobenzonitrile?

The canonical SMILES for 2-[3-[9-[3-(3,5-diphenylphenyl)phenyl]carbazol-3-yl]carbazol-9-yl]-3-isocyanobenzonitrile is [C-]#[N+]c1cccc(C#N)c1-n1c2ccccc2c2cc(-c3ccc4c(c3)c3ccccc3n4-c3cccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c3)ccc21.

What is the InChIKey of 2-[3-[9-[3-(3,5-diphenylphenyl)phenyl]carbazol-3-yl]carbazol-9-yl]-3-isocyanobenzonitrile?

The InChIKey is KIMFBXVYOPGTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N4/c1-58-51-23-13-19-42(36-57)56(51)60-53-25-11-9-22-48(53)50-35-41(27-29-55(50)60)40-26-28-54-49(34-40)47-21-8-10-24-52(47)59(54)46-20-12-18-39(33-46)45-31-43(37-14-4-2-5-15-37)30-44(32-45)38-16-6-3-7-17-38/h2-35H.

What are the key properties of 2-[3-[9-[3-(3,5-diphenylphenyl)phenyl]carbazol-3-yl]carbazol-9-yl]-3-isocyanobenzonitrile?

2-[3-[9-[3-(3,5-diphenylphenyl)phenyl]carbazol-3-yl]carbazol-9-yl]-3-isocyanobenzonitrile has a molecular weight of 762.92 g/mol, XLogP of 14.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[9-[3-(3,5-diphenylphenyl)phenyl]carbazol-3-yl]carbazol-9-yl]-3-isocyanobenzonitrile is sourced from PubChem (CID 140827120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).