4-[6-(2-cyano-4-isocyanophenyl)-9-[1,3-dioxo-2-(3-phenylphenyl)isoindol-4-yl]carbazol-3-yl]-3-isocyanobenzonitrile

C48H24N6O2 — CID 160533574

About 4-[6-(2-cyano-4-isocyanophenyl)-9-[1,3-dioxo-2-(3-phenylphenyl)isoindol-4-yl]carbazol-3-yl]-3-isocyanobenzonitrile

4-[6-(2-cyano-4-isocyanophenyl)-9-[1,3-dioxo-2-(3-phenylphenyl)isoindol-4-yl]carbazol-3-yl]-3-isocyanobenzonitrile (PubChem CID 160533574) has the molecular formula C48H24N6O2 and a molecular weight of 716.76 g/mol. Its IUPAC name is 4-[6-(2-cyano-4-isocyanophenyl)-9-[1,3-dioxo-2-(3-phenylphenyl)isoindol-4-yl]carbazol-3-yl]-3-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 4-[6-(2-cyano-4-isocyanophenyl)-9-[1,3-dioxo-2-(3-phenylphenyl)isoindol-4-yl]carbazol-3-yl]-3-isocyanobenzonitrile
• PubChem CID: 160533574
• Molecular Formula: C48H24N6O2
• Molecular Weight: 716.76 g/mol
• Exact Mass: 716.20
• IUPAC Name: 4-[6-(2-cyano-4-isocyanophenyl)-9-[1,3-dioxo-2-(3-phenylphenyl)isoindol-4-yl]carbazol-3-yl]-3-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C#N)cc4[N+]#[C-])ccc2n3-c2cccc3c2C(=O)N(c2cccc(-c4ccccc4)c2)C3=O)c(C#N)c1
• InChI: InChI=1S/C48H24N6O2/c1-51-35-17-19-37(34(23-35)28-50)32-15-20-43-40(25-32)41-26-33(38-18-14-29(27-49)22-42(38)52-2)16-21-44(41)54(43)45-13-7-12-39-46(45)48(56)53(47(39)55)36-11-6-10-31(24-36)30-8-4-3-5-9-30/h3-26H
• InChIKey: HNMACAJYAZMXRA-UHFFFAOYSA-N
• XLogP: 11.43
• TPSA: 98.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.76
LogP ≤ 5	11.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[6-(2-cyano-4-isocyanophenyl)-9-[1,3-dioxo-2-(3-phenylphenyl)isoindol-4-yl]carbazol-3-yl]-3-isocyanobenzonitrile?

The IUPAC name of 4-[6-(2-cyano-4-isocyanophenyl)-9-[1,3-dioxo-2-(3-phenylphenyl)isoindol-4-yl]carbazol-3-yl]-3-isocyanobenzonitrile (CID 160533574) is 4-[6-(2-cyano-4-isocyanophenyl)-9-[1,3-dioxo-2-(3-phenylphenyl)isoindol-4-yl]carbazol-3-yl]-3-isocyanobenzonitrile.

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

The canonical SMILES for 4-[6-(2-cyano-4-isocyanophenyl)-9-[1,3-dioxo-2-(3-phenylphenyl)isoindol-4-yl]carbazol-3-yl]-3-isocyanobenzonitrile is [C-]#[N+]c1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C#N)cc4[N+]#[C-])ccc2n3-c2cccc3c2C(=O)N(c2cccc(-c4ccccc4)c2)C3=O)c(C#N)c1.

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

The InChIKey is HNMACAJYAZMXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H24N6O2/c1-51-35-17-19-37(34(23-35)28-50)32-15-20-43-40(25-32)41-26-33(38-18-14-29(27-49)22-42(38)52-2)16-21-44(41)54(43)45-13-7-12-39-46(45)48(56)53(47(39)55)36-11-6-10-31(24-36)30-8-4-3-5-9-30/h3-26H.

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

4-[6-(2-cyano-4-isocyanophenyl)-9-[1,3-dioxo-2-(3-phenylphenyl)isoindol-4-yl]carbazol-3-yl]-3-isocyanobenzonitrile has a molecular weight of 716.76 g/mol, XLogP of 11.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(2-cyano-4-isocyanophenyl)-9-[1,3-dioxo-2-(3-phenylphenyl)isoindol-4-yl]carbazol-3-yl]-3-isocyanobenzonitrile is sourced from PubChem (CID 160533574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).