acetonitrile;3-[9-[2-(2,4-diphenylphenyl)-1,3-dioxoisoindol-4-yl]carbazol-1-yl]benzonitrile

C47H30N4O2 — CID 142280776

About acetonitrile;3-[9-[2-(2,4-diphenylphenyl)-1,3-dioxoisoindol-4-yl]carbazol-1-yl]benzonitrile

acetonitrile;3-[9-[2-(2,4-diphenylphenyl)-1,3-dioxoisoindol-4-yl]carbazol-1-yl]benzonitrile (PubChem CID 142280776) has the molecular formula C47H30N4O2 and a molecular weight of 682.78 g/mol. Its IUPAC name is acetonitrile;3-[9-[2-(2,4-diphenylphenyl)-1,3-dioxoisoindol-4-yl]carbazol-1-yl]benzonitrile.

Molecular Properties

• Compound Name: acetonitrile;3-[9-[2-(2,4-diphenylphenyl)-1,3-dioxoisoindol-4-yl]carbazol-1-yl]benzonitrile
• PubChem CID: 142280776
• Molecular Formula: C47H30N4O2
• Molecular Weight: 682.78 g/mol
• Exact Mass: 682.24
• IUPAC Name: acetonitrile;3-[9-[2-(2,4-diphenylphenyl)-1,3-dioxoisoindol-4-yl]carbazol-1-yl]benzonitrile
• SMILES: CC#N.N#Cc1cccc(-c2cccc3c4ccccc4n(-c4cccc5c4C(=O)N(c4ccc(-c6ccccc6)cc4-c4ccccc4)C5=O)c23)c1
• InChI: InChI=1S/C45H27N3O2.C2H3N/c46-28-29-12-9-17-33(26-29)34-19-10-20-36-35-18-7-8-22-39(35)47(43(34)36)41-23-11-21-37-42(41)45(50)48(44(37)49)40-25-24-32(30-13-3-1-4-14-30)27-38(40)31-15-5-2-6-16-31;1-2-3/h1-27H;1H3
• InChIKey: YIJCCAHCFGRIHY-UHFFFAOYSA-N
• XLogP: 10.99
• TPSA: 89.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.78
LogP ≤ 5	10.99
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 acetonitrile;3-[9-[2-(2,4-diphenylphenyl)-1,3-dioxoisoindol-4-yl]carbazol-1-yl]benzonitrile?

The IUPAC name of acetonitrile;3-[9-[2-(2,4-diphenylphenyl)-1,3-dioxoisoindol-4-yl]carbazol-1-yl]benzonitrile (CID 142280776) is acetonitrile;3-[9-[2-(2,4-diphenylphenyl)-1,3-dioxoisoindol-4-yl]carbazol-1-yl]benzonitrile.

What is the SMILES notation for acetonitrile;3-[9-[2-(2,4-diphenylphenyl)-1,3-dioxoisoindol-4-yl]carbazol-1-yl]benzonitrile?

The canonical SMILES for acetonitrile;3-[9-[2-(2,4-diphenylphenyl)-1,3-dioxoisoindol-4-yl]carbazol-1-yl]benzonitrile is CC#N.N#Cc1cccc(-c2cccc3c4ccccc4n(-c4cccc5c4C(=O)N(c4ccc(-c6ccccc6)cc4-c4ccccc4)C5=O)c23)c1.

What is the InChIKey of acetonitrile;3-[9-[2-(2,4-diphenylphenyl)-1,3-dioxoisoindol-4-yl]carbazol-1-yl]benzonitrile?

The InChIKey is YIJCCAHCFGRIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3O2.C2H3N/c46-28-29-12-9-17-33(26-29)34-19-10-20-36-35-18-7-8-22-39(35)47(43(34)36)41-23-11-21-37-42(41)45(50)48(44(37)49)40-25-24-32(30-13-3-1-4-14-30)27-38(40)31-15-5-2-6-16-31;1-2-3/h1-27H;1H3.

What are the key properties of acetonitrile;3-[9-[2-(2,4-diphenylphenyl)-1,3-dioxoisoindol-4-yl]carbazol-1-yl]benzonitrile?

acetonitrile;3-[9-[2-(2,4-diphenylphenyl)-1,3-dioxoisoindol-4-yl]carbazol-1-yl]benzonitrile has a molecular weight of 682.78 g/mol, XLogP of 10.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;3-[9-[2-(2,4-diphenylphenyl)-1,3-dioxoisoindol-4-yl]carbazol-1-yl]benzonitrile is sourced from PubChem (CID 142280776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).