4-[9-[2-(2,6-diphenylphenyl)-1,3-dioxoisoindol-4-yl]carbazol-2-yl]benzene-1,3-dicarbonitrile

C46H26N4O2 — CID 134234676

About 4-[9-[2-(2,6-diphenylphenyl)-1,3-dioxoisoindol-4-yl]carbazol-2-yl]benzene-1,3-dicarbonitrile

4-[9-[2-(2,6-diphenylphenyl)-1,3-dioxoisoindol-4-yl]carbazol-2-yl]benzene-1,3-dicarbonitrile (PubChem CID 134234676) has the molecular formula C46H26N4O2 and a molecular weight of 666.74 g/mol. Its IUPAC name is 4-[9-[2-(2,6-diphenylphenyl)-1,3-dioxoisoindol-4-yl]carbazol-2-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 4-[9-[2-(2,6-diphenylphenyl)-1,3-dioxoisoindol-4-yl]carbazol-2-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 134234676
• Molecular Formula: C46H26N4O2
• Molecular Weight: 666.74 g/mol
• Exact Mass: 666.21
• IUPAC Name: 4-[9-[2-(2,6-diphenylphenyl)-1,3-dioxoisoindol-4-yl]carbazol-2-yl]benzene-1,3-dicarbonitrile
• SMILES: N#Cc1ccc(-c2ccc3c4ccccc4n(-c4cccc5c4C(=O)N(c4c(-c6ccccc6)cccc4-c4ccccc4)C5=O)c3c2)c(C#N)c1
• InChI: InChI=1S/C46H26N4O2/c47-27-29-21-23-34(33(25-29)28-48)32-22-24-38-37-15-7-8-19-40(37)49(42(38)26-32)41-20-10-18-39-43(41)46(52)50(45(39)51)44-35(30-11-3-1-4-12-30)16-9-17-36(44)31-13-5-2-6-14-31/h1-26H
• InChIKey: PZIULOWSVYHPGO-UHFFFAOYSA-N
• XLogP: 10.33
• TPSA: 89.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.74
LogP ≤ 5	10.33
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 4-[9-[2-(2,6-diphenylphenyl)-1,3-dioxoisoindol-4-yl]carbazol-2-yl]benzene-1,3-dicarbonitrile?

The IUPAC name of 4-[9-[2-(2,6-diphenylphenyl)-1,3-dioxoisoindol-4-yl]carbazol-2-yl]benzene-1,3-dicarbonitrile (CID 134234676) is 4-[9-[2-(2,6-diphenylphenyl)-1,3-dioxoisoindol-4-yl]carbazol-2-yl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 4-[9-[2-(2,6-diphenylphenyl)-1,3-dioxoisoindol-4-yl]carbazol-2-yl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 4-[9-[2-(2,6-diphenylphenyl)-1,3-dioxoisoindol-4-yl]carbazol-2-yl]benzene-1,3-dicarbonitrile is N#Cc1ccc(-c2ccc3c4ccccc4n(-c4cccc5c4C(=O)N(c4c(-c6ccccc6)cccc4-c4ccccc4)C5=O)c3c2)c(C#N)c1.

What is the InChIKey of 4-[9-[2-(2,6-diphenylphenyl)-1,3-dioxoisoindol-4-yl]carbazol-2-yl]benzene-1,3-dicarbonitrile?

The InChIKey is PZIULOWSVYHPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N4O2/c47-27-29-21-23-34(33(25-29)28-48)32-22-24-38-37-15-7-8-19-40(37)49(42(38)26-32)41-20-10-18-39-43(41)46(52)50(45(39)51)44-35(30-11-3-1-4-12-30)16-9-17-36(44)31-13-5-2-6-14-31/h1-26H.

What are the key properties of 4-[9-[2-(2,6-diphenylphenyl)-1,3-dioxoisoindol-4-yl]carbazol-2-yl]benzene-1,3-dicarbonitrile?

4-[9-[2-(2,6-diphenylphenyl)-1,3-dioxoisoindol-4-yl]carbazol-2-yl]benzene-1,3-dicarbonitrile has a molecular weight of 666.74 g/mol, XLogP of 10.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-[2-(2,6-diphenylphenyl)-1,3-dioxoisoindol-4-yl]carbazol-2-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 134234676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).