2-[6-(2-cyanophenyl)-9-[1,3-dioxo-2-(3-phenylphenyl)isoindol-4-yl]carbazol-3-yl]benzonitrile

C46H26N4O2 — CID 134234199

About 2-[6-(2-cyanophenyl)-9-[1,3-dioxo-2-(3-phenylphenyl)isoindol-4-yl]carbazol-3-yl]benzonitrile

2-[6-(2-cyanophenyl)-9-[1,3-dioxo-2-(3-phenylphenyl)isoindol-4-yl]carbazol-3-yl]benzonitrile (PubChem CID 134234199) has the molecular formula C46H26N4O2 and a molecular weight of 666.74 g/mol. Its IUPAC name is 2-[6-(2-cyanophenyl)-9-[1,3-dioxo-2-(3-phenylphenyl)isoindol-4-yl]carbazol-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[6-(2-cyanophenyl)-9-[1,3-dioxo-2-(3-phenylphenyl)isoindol-4-yl]carbazol-3-yl]benzonitrile
• PubChem CID: 134234199
• Molecular Formula: C46H26N4O2
• Molecular Weight: 666.74 g/mol
• Exact Mass: 666.21
• IUPAC Name: 2-[6-(2-cyanophenyl)-9-[1,3-dioxo-2-(3-phenylphenyl)isoindol-4-yl]carbazol-3-yl]benzonitrile
• SMILES: N#Cc1ccccc1-c1ccc2c(c1)c1cc(-c3ccccc3C#N)ccc1n2-c1cccc2c1C(=O)N(c1cccc(-c3ccccc3)c1)C2=O
• InChI: InChI=1S/C46H26N4O2/c47-27-33-12-4-6-16-36(33)31-20-22-41-39(25-31)40-26-32(37-17-7-5-13-34(37)28-48)21-23-42(40)50(41)43-19-9-18-38-44(43)46(52)49(45(38)51)35-15-8-14-30(24-35)29-10-2-1-3-11-29/h1-26H
• InChIKey: DWBRISARFPBIQO-UHFFFAOYSA-N
• XLogP: 10.33
• TPSA: 89.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.74
LogP ≤ 5	10.33
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 2-[6-(2-cyanophenyl)-9-[1,3-dioxo-2-(3-phenylphenyl)isoindol-4-yl]carbazol-3-yl]benzonitrile?

The IUPAC name of 2-[6-(2-cyanophenyl)-9-[1,3-dioxo-2-(3-phenylphenyl)isoindol-4-yl]carbazol-3-yl]benzonitrile (CID 134234199) is 2-[6-(2-cyanophenyl)-9-[1,3-dioxo-2-(3-phenylphenyl)isoindol-4-yl]carbazol-3-yl]benzonitrile.

What is the SMILES notation for 2-[6-(2-cyanophenyl)-9-[1,3-dioxo-2-(3-phenylphenyl)isoindol-4-yl]carbazol-3-yl]benzonitrile?

The canonical SMILES for 2-[6-(2-cyanophenyl)-9-[1,3-dioxo-2-(3-phenylphenyl)isoindol-4-yl]carbazol-3-yl]benzonitrile is N#Cc1ccccc1-c1ccc2c(c1)c1cc(-c3ccccc3C#N)ccc1n2-c1cccc2c1C(=O)N(c1cccc(-c3ccccc3)c1)C2=O.

What is the InChIKey of 2-[6-(2-cyanophenyl)-9-[1,3-dioxo-2-(3-phenylphenyl)isoindol-4-yl]carbazol-3-yl]benzonitrile?

The InChIKey is DWBRISARFPBIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N4O2/c47-27-33-12-4-6-16-36(33)31-20-22-41-39(25-31)40-26-32(37-17-7-5-13-34(37)28-48)21-23-42(40)50(41)43-19-9-18-38-44(43)46(52)49(45(38)51)35-15-8-14-30(24-35)29-10-2-1-3-11-29/h1-26H.

What are the key properties of 2-[6-(2-cyanophenyl)-9-[1,3-dioxo-2-(3-phenylphenyl)isoindol-4-yl]carbazol-3-yl]benzonitrile?

2-[6-(2-cyanophenyl)-9-[1,3-dioxo-2-(3-phenylphenyl)isoindol-4-yl]carbazol-3-yl]benzonitrile has a molecular weight of 666.74 g/mol, XLogP of 10.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(2-cyanophenyl)-9-[1,3-dioxo-2-(3-phenylphenyl)isoindol-4-yl]carbazol-3-yl]benzonitrile is sourced from PubChem (CID 134234199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).