5-[7-(3,5-dicyanophenyl)-9-[1,3-dioxo-2-(4-phenylphenyl)isoindol-4-yl]carbazol-2-yl]benzene-1,3-dicarbonitrile

C48H24N6O2 — CID 134234699

About 5-[7-(3,5-dicyanophenyl)-9-[1,3-dioxo-2-(4-phenylphenyl)isoindol-4-yl]carbazol-2-yl]benzene-1,3-dicarbonitrile

5-[7-(3,5-dicyanophenyl)-9-[1,3-dioxo-2-(4-phenylphenyl)isoindol-4-yl]carbazol-2-yl]benzene-1,3-dicarbonitrile (PubChem CID 134234699) has the molecular formula C48H24N6O2 and a molecular weight of 716.76 g/mol. Its IUPAC name is 5-[7-(3,5-dicyanophenyl)-9-[1,3-dioxo-2-(4-phenylphenyl)isoindol-4-yl]carbazol-2-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[7-(3,5-dicyanophenyl)-9-[1,3-dioxo-2-(4-phenylphenyl)isoindol-4-yl]carbazol-2-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 134234699
• Molecular Formula: C48H24N6O2
• Molecular Weight: 716.76 g/mol
• Exact Mass: 716.20
• IUPAC Name: 5-[7-(3,5-dicyanophenyl)-9-[1,3-dioxo-2-(4-phenylphenyl)isoindol-4-yl]carbazol-2-yl]benzene-1,3-dicarbonitrile
• SMILES: N#Cc1cc(C#N)cc(-c2ccc3c4ccc(-c5cc(C#N)cc(C#N)c5)cc4n(-c4cccc5c4C(=O)N(c4ccc(-c6ccccc6)cc4)C5=O)c3c2)c1
• InChI: InChI=1S/C48H24N6O2/c49-25-29-17-30(26-50)20-37(19-29)35-11-15-40-41-16-12-36(38-21-31(27-51)18-32(22-38)28-52)24-45(41)54(44(40)23-35)43-8-4-7-42-46(43)48(56)53(47(42)55)39-13-9-34(10-14-39)33-5-2-1-3-6-33/h1-24H
• InChIKey: GPZOHQNOICDQJW-UHFFFAOYSA-N
• XLogP: 10.07
• TPSA: 137.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.76
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[7-(3,5-dicyanophenyl)-9-[1,3-dioxo-2-(4-phenylphenyl)isoindol-4-yl]carbazol-2-yl]benzene-1,3-dicarbonitrile?

The IUPAC name of 5-[7-(3,5-dicyanophenyl)-9-[1,3-dioxo-2-(4-phenylphenyl)isoindol-4-yl]carbazol-2-yl]benzene-1,3-dicarbonitrile (CID 134234699) is 5-[7-(3,5-dicyanophenyl)-9-[1,3-dioxo-2-(4-phenylphenyl)isoindol-4-yl]carbazol-2-yl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 5-[7-(3,5-dicyanophenyl)-9-[1,3-dioxo-2-(4-phenylphenyl)isoindol-4-yl]carbazol-2-yl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 5-[7-(3,5-dicyanophenyl)-9-[1,3-dioxo-2-(4-phenylphenyl)isoindol-4-yl]carbazol-2-yl]benzene-1,3-dicarbonitrile is N#Cc1cc(C#N)cc(-c2ccc3c4ccc(-c5cc(C#N)cc(C#N)c5)cc4n(-c4cccc5c4C(=O)N(c4ccc(-c6ccccc6)cc4)C5=O)c3c2)c1.

What is the InChIKey of 5-[7-(3,5-dicyanophenyl)-9-[1,3-dioxo-2-(4-phenylphenyl)isoindol-4-yl]carbazol-2-yl]benzene-1,3-dicarbonitrile?

The InChIKey is GPZOHQNOICDQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H24N6O2/c49-25-29-17-30(26-50)20-37(19-29)35-11-15-40-41-16-12-36(38-21-31(27-51)18-32(22-38)28-52)24-45(41)54(44(40)23-35)43-8-4-7-42-46(43)48(56)53(47(42)55)39-13-9-34(10-14-39)33-5-2-1-3-6-33/h1-24H.

What are the key properties of 5-[7-(3,5-dicyanophenyl)-9-[1,3-dioxo-2-(4-phenylphenyl)isoindol-4-yl]carbazol-2-yl]benzene-1,3-dicarbonitrile?

5-[7-(3,5-dicyanophenyl)-9-[1,3-dioxo-2-(4-phenylphenyl)isoindol-4-yl]carbazol-2-yl]benzene-1,3-dicarbonitrile has a molecular weight of 716.76 g/mol, XLogP of 10.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-(3,5-dicyanophenyl)-9-[1,3-dioxo-2-(4-phenylphenyl)isoindol-4-yl]carbazol-2-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 134234699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).