3-[8-(3-cyanophenyl)-9-[1,3-dioxo-2-(2,4,6-triphenylphenyl)isoindol-4-yl]carbazol-1-yl]benzonitrile

C58H34N4O2 — CID 134234537

About 3-[8-(3-cyanophenyl)-9-[1,3-dioxo-2-(2,4,6-triphenylphenyl)isoindol-4-yl]carbazol-1-yl]benzonitrile

3-[8-(3-cyanophenyl)-9-[1,3-dioxo-2-(2,4,6-triphenylphenyl)isoindol-4-yl]carbazol-1-yl]benzonitrile (PubChem CID 134234537) has the molecular formula C58H34N4O2 and a molecular weight of 818.94 g/mol. Its IUPAC name is 3-[8-(3-cyanophenyl)-9-[1,3-dioxo-2-(2,4,6-triphenylphenyl)isoindol-4-yl]carbazol-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[8-(3-cyanophenyl)-9-[1,3-dioxo-2-(2,4,6-triphenylphenyl)isoindol-4-yl]carbazol-1-yl]benzonitrile
• PubChem CID: 134234537
• Molecular Formula: C58H34N4O2
• Molecular Weight: 818.94 g/mol
• Exact Mass: 818.27
• IUPAC Name: 3-[8-(3-cyanophenyl)-9-[1,3-dioxo-2-(2,4,6-triphenylphenyl)isoindol-4-yl]carbazol-1-yl]benzonitrile
• SMILES: N#Cc1cccc(-c2cccc3c4cccc(-c5cccc(C#N)c5)c4n(-c4cccc5c4C(=O)N(c4c(-c6ccccc6)cc(-c6ccccc6)cc4-c4ccccc4)C5=O)c23)c1
• InChI: InChI=1S/C58H34N4O2/c59-35-37-15-10-23-42(31-37)45-25-12-27-47-48-28-13-26-46(43-24-11-16-38(32-43)36-60)55(48)61(54(45)47)52-30-14-29-49-53(52)58(64)62(57(49)63)56-50(40-19-6-2-7-20-40)33-44(39-17-4-1-5-18-39)34-51(56)41-21-8-3-9-22-41/h1-34H
• InChIKey: VCVBOLRMWVRNHP-UHFFFAOYSA-N
• XLogP: 13.66
• TPSA: 89.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.94
LogP ≤ 5	13.66
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-[8-(3-cyanophenyl)-9-[1,3-dioxo-2-(2,4,6-triphenylphenyl)isoindol-4-yl]carbazol-1-yl]benzonitrile?

The IUPAC name of 3-[8-(3-cyanophenyl)-9-[1,3-dioxo-2-(2,4,6-triphenylphenyl)isoindol-4-yl]carbazol-1-yl]benzonitrile (CID 134234537) is 3-[8-(3-cyanophenyl)-9-[1,3-dioxo-2-(2,4,6-triphenylphenyl)isoindol-4-yl]carbazol-1-yl]benzonitrile.

What is the SMILES notation for 3-[8-(3-cyanophenyl)-9-[1,3-dioxo-2-(2,4,6-triphenylphenyl)isoindol-4-yl]carbazol-1-yl]benzonitrile?

The canonical SMILES for 3-[8-(3-cyanophenyl)-9-[1,3-dioxo-2-(2,4,6-triphenylphenyl)isoindol-4-yl]carbazol-1-yl]benzonitrile is N#Cc1cccc(-c2cccc3c4cccc(-c5cccc(C#N)c5)c4n(-c4cccc5c4C(=O)N(c4c(-c6ccccc6)cc(-c6ccccc6)cc4-c4ccccc4)C5=O)c23)c1.

What is the InChIKey of 3-[8-(3-cyanophenyl)-9-[1,3-dioxo-2-(2,4,6-triphenylphenyl)isoindol-4-yl]carbazol-1-yl]benzonitrile?

The InChIKey is VCVBOLRMWVRNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34N4O2/c59-35-37-15-10-23-42(31-37)45-25-12-27-47-48-28-13-26-46(43-24-11-16-38(32-43)36-60)55(48)61(54(45)47)52-30-14-29-49-53(52)58(64)62(57(49)63)56-50(40-19-6-2-7-20-40)33-44(39-17-4-1-5-18-39)34-51(56)41-21-8-3-9-22-41/h1-34H.

What are the key properties of 3-[8-(3-cyanophenyl)-9-[1,3-dioxo-2-(2,4,6-triphenylphenyl)isoindol-4-yl]carbazol-1-yl]benzonitrile?

3-[8-(3-cyanophenyl)-9-[1,3-dioxo-2-(2,4,6-triphenylphenyl)isoindol-4-yl]carbazol-1-yl]benzonitrile has a molecular weight of 818.94 g/mol, XLogP of 13.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-(3-cyanophenyl)-9-[1,3-dioxo-2-(2,4,6-triphenylphenyl)isoindol-4-yl]carbazol-1-yl]benzonitrile is sourced from PubChem (CID 134234537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).