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

C40H22N4O2 — CID 134240962

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

5-[9-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]carbazol-2-yl]benzene-1,3-dicarbonitrile (PubChem CID 134240962) has the molecular formula C40H22N4O2 and a molecular weight of 590.64 g/mol. Its IUPAC name is 5-[9-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]carbazol-2-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[9-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]carbazol-2-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 134240962
• Molecular Formula: C40H22N4O2
• Molecular Weight: 590.64 g/mol
• Exact Mass: 590.17
• IUPAC Name: 5-[9-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]carbazol-2-yl]benzene-1,3-dicarbonitrile
• SMILES: N#Cc1cc(C#N)cc(-c2ccc3c4ccccc4n(-c4cccc5c4C(=O)N(c4ccccc4-c4ccccc4)C5=O)c3c2)c1
• InChI: InChI=1S/C40H22N4O2/c41-23-25-19-26(24-42)21-29(20-25)28-17-18-32-31-12-5-7-15-35(31)43(37(32)22-28)36-16-8-13-33-38(36)40(46)44(39(33)45)34-14-6-4-11-30(34)27-9-2-1-3-10-27/h1-22H
• InChIKey: KXJJEUGJWGIWKF-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 89.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.64
LogP ≤ 5	8.66
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 5-[9-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]carbazol-2-yl]benzene-1,3-dicarbonitrile?

The IUPAC name of 5-[9-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]carbazol-2-yl]benzene-1,3-dicarbonitrile (CID 134240962) is 5-[9-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]carbazol-2-yl]benzene-1,3-dicarbonitrile.

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

The canonical SMILES for 5-[9-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]carbazol-2-yl]benzene-1,3-dicarbonitrile is N#Cc1cc(C#N)cc(-c2ccc3c4ccccc4n(-c4cccc5c4C(=O)N(c4ccccc4-c4ccccc4)C5=O)c3c2)c1.

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

The InChIKey is KXJJEUGJWGIWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N4O2/c41-23-25-19-26(24-42)21-29(20-25)28-17-18-32-31-12-5-7-15-35(31)43(37(32)22-28)36-16-8-13-33-38(36)40(46)44(39(33)45)34-14-6-4-11-30(34)27-9-2-1-3-10-27/h1-22H.

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

5-[9-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]carbazol-2-yl]benzene-1,3-dicarbonitrile has a molecular weight of 590.64 g/mol, XLogP of 8.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[9-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]carbazol-2-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 134240962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).