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

C58H34N4O2 — CID 158897470

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

4-[9-[1,3-dioxo-2-(2,4,6-triphenylphenyl)isoindol-4-yl]-8-(4-isocyanophenyl)carbazol-1-yl]benzonitrile (PubChem CID 158897470) has the molecular formula C58H34N4O2 and a molecular weight of 818.94 g/mol. Its IUPAC name is 4-[9-[1,3-dioxo-2-(2,4,6-triphenylphenyl)isoindol-4-yl]-8-(4-isocyanophenyl)carbazol-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[9-[1,3-dioxo-2-(2,4,6-triphenylphenyl)isoindol-4-yl]-8-(4-isocyanophenyl)carbazol-1-yl]benzonitrile
• PubChem CID: 158897470
• Molecular Formula: C58H34N4O2
• Molecular Weight: 818.94 g/mol
• Exact Mass: 818.27
• IUPAC Name: 4-[9-[1,3-dioxo-2-(2,4,6-triphenylphenyl)isoindol-4-yl]-8-(4-isocyanophenyl)carbazol-1-yl]benzonitrile
• SMILES: [C-]#[N+]c1ccc(-c2cccc3c4cccc(-c5ccc(C#N)cc5)c4n(-c4cccc5c4C(=O)N(c4c(-c6ccccc6)cc(-c6ccccc6)cc4-c4ccccc4)C5=O)c23)cc1
• InChI: InChI=1S/C58H34N4O2/c1-60-44-32-30-42(31-33-44)46-21-12-23-48-47-22-11-20-45(41-28-26-37(36-59)27-29-41)54(47)61(55(46)48)52-25-13-24-49-53(52)58(64)62(57(49)63)56-50(39-16-7-3-8-17-39)34-43(38-14-5-2-6-15-38)35-51(56)40-18-9-4-10-19-40/h2-35H
• InChIKey: OHHAKMXLXMVFSO-UHFFFAOYSA-N
• XLogP: 14.34
• TPSA: 70.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.94
LogP ≤ 5	14.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[9-[1,3-dioxo-2-(2,4,6-triphenylphenyl)isoindol-4-yl]-8-(4-isocyanophenyl)carbazol-1-yl]benzonitrile (CID 158897470) is 4-[9-[1,3-dioxo-2-(2,4,6-triphenylphenyl)isoindol-4-yl]-8-(4-isocyanophenyl)carbazol-1-yl]benzonitrile.

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

The canonical SMILES for 4-[9-[1,3-dioxo-2-(2,4,6-triphenylphenyl)isoindol-4-yl]-8-(4-isocyanophenyl)carbazol-1-yl]benzonitrile is [C-]#[N+]c1ccc(-c2cccc3c4cccc(-c5ccc(C#N)cc5)c4n(-c4cccc5c4C(=O)N(c4c(-c6ccccc6)cc(-c6ccccc6)cc4-c4ccccc4)C5=O)c23)cc1.

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

The InChIKey is OHHAKMXLXMVFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34N4O2/c1-60-44-32-30-42(31-33-44)46-21-12-23-48-47-22-11-20-45(41-28-26-37(36-59)27-29-41)54(47)61(55(46)48)52-25-13-24-49-53(52)58(64)62(57(49)63)56-50(39-16-7-3-8-17-39)34-43(38-14-5-2-6-15-38)35-51(56)40-18-9-4-10-19-40/h2-35H.

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

4-[9-[1,3-dioxo-2-(2,4,6-triphenylphenyl)isoindol-4-yl]-8-(4-isocyanophenyl)carbazol-1-yl]benzonitrile has a molecular weight of 818.94 g/mol, XLogP of 14.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-[1,3-dioxo-2-(2,4,6-triphenylphenyl)isoindol-4-yl]-8-(4-isocyanophenyl)carbazol-1-yl]benzonitrile is sourced from PubChem (CID 158897470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).