3-[8-(3-cyano-5-isocyanophenyl)-9-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]carbazol-1-yl]-5-isocyanobenzonitrile

C48H24N6O2 — CID 157139884

About 3-[8-(3-cyano-5-isocyanophenyl)-9-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]carbazol-1-yl]-5-isocyanobenzonitrile

3-[8-(3-cyano-5-isocyanophenyl)-9-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]carbazol-1-yl]-5-isocyanobenzonitrile (PubChem CID 157139884) has the molecular formula C48H24N6O2 and a molecular weight of 716.76 g/mol. Its IUPAC name is 3-[8-(3-cyano-5-isocyanophenyl)-9-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]carbazol-1-yl]-5-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 3-[8-(3-cyano-5-isocyanophenyl)-9-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]carbazol-1-yl]-5-isocyanobenzonitrile
• PubChem CID: 157139884
• Molecular Formula: C48H24N6O2
• Molecular Weight: 716.76 g/mol
• Exact Mass: 716.20
• IUPAC Name: 3-[8-(3-cyano-5-isocyanophenyl)-9-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]carbazol-1-yl]-5-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1cc(C#N)cc(-c2cccc3c4cccc(-c5cc(C#N)cc([N+]#[C-])c5)c4n(-c4cccc5c4C(=O)N(c4ccccc4-c4ccccc4)C5=O)c23)c1
• InChI: InChI=1S/C48H24N6O2/c1-51-34-23-29(27-49)21-32(25-34)37-14-8-16-39-40-17-9-15-38(33-22-30(28-50)24-35(26-33)52-2)46(40)53(45(37)39)43-20-10-18-41-44(43)48(56)54(47(41)55)42-19-7-6-13-36(42)31-11-4-3-5-12-31/h3-26H
• InChIKey: FIXKDNKTHGLLBK-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 3-[8-(3-cyano-5-isocyanophenyl)-9-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]carbazol-1-yl]-5-isocyanobenzonitrile?

The IUPAC name of 3-[8-(3-cyano-5-isocyanophenyl)-9-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]carbazol-1-yl]-5-isocyanobenzonitrile (CID 157139884) is 3-[8-(3-cyano-5-isocyanophenyl)-9-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]carbazol-1-yl]-5-isocyanobenzonitrile.

What is the SMILES notation for 3-[8-(3-cyano-5-isocyanophenyl)-9-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]carbazol-1-yl]-5-isocyanobenzonitrile?

The canonical SMILES for 3-[8-(3-cyano-5-isocyanophenyl)-9-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]carbazol-1-yl]-5-isocyanobenzonitrile is [C-]#[N+]c1cc(C#N)cc(-c2cccc3c4cccc(-c5cc(C#N)cc([N+]#[C-])c5)c4n(-c4cccc5c4C(=O)N(c4ccccc4-c4ccccc4)C5=O)c23)c1.

What is the InChIKey of 3-[8-(3-cyano-5-isocyanophenyl)-9-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]carbazol-1-yl]-5-isocyanobenzonitrile?

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

What are the key properties of 3-[8-(3-cyano-5-isocyanophenyl)-9-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]carbazol-1-yl]-5-isocyanobenzonitrile?

3-[8-(3-cyano-5-isocyanophenyl)-9-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]carbazol-1-yl]-5-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 3-[8-(3-cyano-5-isocyanophenyl)-9-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]carbazol-1-yl]-5-isocyanobenzonitrile is sourced from PubChem (CID 157139884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).