4-[1-(4-isocyanophenyl)carbazol-9-yl]-2-(2,4,6-triphenylphenyl)isoindole-1,3-dione

C51H31N3O2 — CID 158897469

About 4-[1-(4-isocyanophenyl)carbazol-9-yl]-2-(2,4,6-triphenylphenyl)isoindole-1,3-dione

4-[1-(4-isocyanophenyl)carbazol-9-yl]-2-(2,4,6-triphenylphenyl)isoindole-1,3-dione (PubChem CID 158897469) has the molecular formula C51H31N3O2 and a molecular weight of 717.83 g/mol. Its IUPAC name is 4-[1-(4-isocyanophenyl)carbazol-9-yl]-2-(2,4,6-triphenylphenyl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[1-(4-isocyanophenyl)carbazol-9-yl]-2-(2,4,6-triphenylphenyl)isoindole-1,3-dione
• PubChem CID: 158897469
• Molecular Formula: C51H31N3O2
• Molecular Weight: 717.83 g/mol
• Exact Mass: 717.24
• IUPAC Name: 4-[1-(4-isocyanophenyl)carbazol-9-yl]-2-(2,4,6-triphenylphenyl)isoindole-1,3-dione
• SMILES: [C-]#[N+]c1ccc(-c2cccc3c4ccccc4n(-c4cccc5c4C(=O)N(c4c(-c6ccccc6)cc(-c6ccccc6)cc4-c4ccccc4)C5=O)c23)cc1
• InChI: InChI=1S/C51H31N3O2/c1-52-38-29-27-36(28-30-38)39-22-13-23-41-40-21-11-12-25-45(40)53(48(39)41)46-26-14-24-42-47(46)51(56)54(50(42)55)49-43(34-17-7-3-8-18-34)31-37(33-15-5-2-6-16-33)32-44(49)35-19-9-4-10-20-35/h2-32H
• InChIKey: HVRVAJZZVJSXQS-UHFFFAOYSA-N
• XLogP: 12.80
• TPSA: 46.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.83
LogP ≤ 5	12.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 4-[1-(4-isocyanophenyl)carbazol-9-yl]-2-(2,4,6-triphenylphenyl)isoindole-1,3-dione?

The IUPAC name of 4-[1-(4-isocyanophenyl)carbazol-9-yl]-2-(2,4,6-triphenylphenyl)isoindole-1,3-dione (CID 158897469) is 4-[1-(4-isocyanophenyl)carbazol-9-yl]-2-(2,4,6-triphenylphenyl)isoindole-1,3-dione.

What is the SMILES notation for 4-[1-(4-isocyanophenyl)carbazol-9-yl]-2-(2,4,6-triphenylphenyl)isoindole-1,3-dione?

The canonical SMILES for 4-[1-(4-isocyanophenyl)carbazol-9-yl]-2-(2,4,6-triphenylphenyl)isoindole-1,3-dione is [C-]#[N+]c1ccc(-c2cccc3c4ccccc4n(-c4cccc5c4C(=O)N(c4c(-c6ccccc6)cc(-c6ccccc6)cc4-c4ccccc4)C5=O)c23)cc1.

What is the InChIKey of 4-[1-(4-isocyanophenyl)carbazol-9-yl]-2-(2,4,6-triphenylphenyl)isoindole-1,3-dione?

The InChIKey is HVRVAJZZVJSXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3O2/c1-52-38-29-27-36(28-30-38)39-22-13-23-41-40-21-11-12-25-45(40)53(48(39)41)46-26-14-24-42-47(46)51(56)54(50(42)55)49-43(34-17-7-3-8-18-34)31-37(33-15-5-2-6-16-33)32-44(49)35-19-9-4-10-20-35/h2-32H.

What are the key properties of 4-[1-(4-isocyanophenyl)carbazol-9-yl]-2-(2,4,6-triphenylphenyl)isoindole-1,3-dione?

4-[1-(4-isocyanophenyl)carbazol-9-yl]-2-(2,4,6-triphenylphenyl)isoindole-1,3-dione has a molecular weight of 717.83 g/mol, XLogP of 12.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(4-isocyanophenyl)carbazol-9-yl]-2-(2,4,6-triphenylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 158897469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).