3-[7-(3-cyanophenyl)-9-[2-(2,5-diphenylphenyl)-1,3-dioxoisoindol-4-yl]carbazol-2-yl]benzonitrile

C52H30N4O2 — CID 134241214

About 3-[7-(3-cyanophenyl)-9-[2-(2,5-diphenylphenyl)-1,3-dioxoisoindol-4-yl]carbazol-2-yl]benzonitrile

3-[7-(3-cyanophenyl)-9-[2-(2,5-diphenylphenyl)-1,3-dioxoisoindol-4-yl]carbazol-2-yl]benzonitrile (PubChem CID 134241214) has the molecular formula C52H30N4O2 and a molecular weight of 742.84 g/mol. Its IUPAC name is 3-[7-(3-cyanophenyl)-9-[2-(2,5-diphenylphenyl)-1,3-dioxoisoindol-4-yl]carbazol-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[7-(3-cyanophenyl)-9-[2-(2,5-diphenylphenyl)-1,3-dioxoisoindol-4-yl]carbazol-2-yl]benzonitrile
• PubChem CID: 134241214
• Molecular Formula: C52H30N4O2
• Molecular Weight: 742.84 g/mol
• Exact Mass: 742.24
• IUPAC Name: 3-[7-(3-cyanophenyl)-9-[2-(2,5-diphenylphenyl)-1,3-dioxoisoindol-4-yl]carbazol-2-yl]benzonitrile
• SMILES: N#Cc1cccc(-c2ccc3c4ccc(-c5cccc(C#N)c5)cc4n(-c4cccc5c4C(=O)N(c4cc(-c6ccccc6)ccc4-c4ccccc4)C5=O)c3c2)c1
• InChI: InChI=1S/C52H30N4O2/c53-31-33-10-7-16-37(26-33)40-21-24-43-44-25-22-41(38-17-8-11-34(27-38)32-54)30-49(44)55(48(43)29-40)46-19-9-18-45-50(46)52(58)56(51(45)57)47-28-39(35-12-3-1-4-13-35)20-23-42(47)36-14-5-2-6-15-36/h1-30H
• InChIKey: DBFPJUAWPPCJFN-UHFFFAOYSA-N
• XLogP: 12.00
• TPSA: 89.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.84
LogP ≤ 5	12.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-(3-cyanophenyl)-9-[2-(2,5-diphenylphenyl)-1,3-dioxoisoindol-4-yl]carbazol-2-yl]benzonitrile?

The IUPAC name of 3-[7-(3-cyanophenyl)-9-[2-(2,5-diphenylphenyl)-1,3-dioxoisoindol-4-yl]carbazol-2-yl]benzonitrile (CID 134241214) is 3-[7-(3-cyanophenyl)-9-[2-(2,5-diphenylphenyl)-1,3-dioxoisoindol-4-yl]carbazol-2-yl]benzonitrile.

What is the SMILES notation for 3-[7-(3-cyanophenyl)-9-[2-(2,5-diphenylphenyl)-1,3-dioxoisoindol-4-yl]carbazol-2-yl]benzonitrile?

The canonical SMILES for 3-[7-(3-cyanophenyl)-9-[2-(2,5-diphenylphenyl)-1,3-dioxoisoindol-4-yl]carbazol-2-yl]benzonitrile is N#Cc1cccc(-c2ccc3c4ccc(-c5cccc(C#N)c5)cc4n(-c4cccc5c4C(=O)N(c4cc(-c6ccccc6)ccc4-c4ccccc4)C5=O)c3c2)c1.

What is the InChIKey of 3-[7-(3-cyanophenyl)-9-[2-(2,5-diphenylphenyl)-1,3-dioxoisoindol-4-yl]carbazol-2-yl]benzonitrile?

The InChIKey is DBFPJUAWPPCJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N4O2/c53-31-33-10-7-16-37(26-33)40-21-24-43-44-25-22-41(38-17-8-11-34(27-38)32-54)30-49(44)55(48(43)29-40)46-19-9-18-45-50(46)52(58)56(51(45)57)47-28-39(35-12-3-1-4-13-35)20-23-42(47)36-14-5-2-6-15-36/h1-30H.

What are the key properties of 3-[7-(3-cyanophenyl)-9-[2-(2,5-diphenylphenyl)-1,3-dioxoisoindol-4-yl]carbazol-2-yl]benzonitrile?

3-[7-(3-cyanophenyl)-9-[2-(2,5-diphenylphenyl)-1,3-dioxoisoindol-4-yl]carbazol-2-yl]benzonitrile has a molecular weight of 742.84 g/mol, XLogP of 12.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-(3-cyanophenyl)-9-[2-(2,5-diphenylphenyl)-1,3-dioxoisoindol-4-yl]carbazol-2-yl]benzonitrile is sourced from PubChem (CID 134241214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).