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

C45H27N3O2 — CID 158329082

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

2-(2,4-diphenylphenyl)-4-[2-(4-isocyanophenyl)carbazol-9-yl]isoindole-1,3-dione (PubChem CID 158329082) has the molecular formula C45H27N3O2 and a molecular weight of 641.73 g/mol. Its IUPAC name is 2-(2,4-diphenylphenyl)-4-[2-(4-isocyanophenyl)carbazol-9-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,4-diphenylphenyl)-4-[2-(4-isocyanophenyl)carbazol-9-yl]isoindole-1,3-dione
• PubChem CID: 158329082
• Molecular Formula: C45H27N3O2
• Molecular Weight: 641.73 g/mol
• Exact Mass: 641.21
• IUPAC Name: 2-(2,4-diphenylphenyl)-4-[2-(4-isocyanophenyl)carbazol-9-yl]isoindole-1,3-dione
• SMILES: [C-]#[N+]c1ccc(-c2ccc3c4ccccc4n(-c4cccc5c4C(=O)N(c4ccc(-c6ccccc6)cc4-c4ccccc4)C5=O)c3c2)cc1
• InChI: InChI=1S/C45H27N3O2/c1-46-34-23-19-30(20-24-34)33-21-25-36-35-15-8-9-17-39(35)47(42(36)28-33)41-18-10-16-37-43(41)45(50)48(44(37)49)40-26-22-32(29-11-4-2-5-12-29)27-38(40)31-13-6-3-7-14-31/h2-28H
• InChIKey: XMNJTWIIABFODK-UHFFFAOYSA-N
• XLogP: 11.14
• TPSA: 46.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.73
LogP ≤ 5	11.14
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 2-(2,4-diphenylphenyl)-4-[2-(4-isocyanophenyl)carbazol-9-yl]isoindole-1,3-dione?

The IUPAC name of 2-(2,4-diphenylphenyl)-4-[2-(4-isocyanophenyl)carbazol-9-yl]isoindole-1,3-dione (CID 158329082) is 2-(2,4-diphenylphenyl)-4-[2-(4-isocyanophenyl)carbazol-9-yl]isoindole-1,3-dione.

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

The canonical SMILES for 2-(2,4-diphenylphenyl)-4-[2-(4-isocyanophenyl)carbazol-9-yl]isoindole-1,3-dione is [C-]#[N+]c1ccc(-c2ccc3c4ccccc4n(-c4cccc5c4C(=O)N(c4ccc(-c6ccccc6)cc4-c4ccccc4)C5=O)c3c2)cc1.

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

The InChIKey is XMNJTWIIABFODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3O2/c1-46-34-23-19-30(20-24-34)33-21-25-36-35-15-8-9-17-39(35)47(42(36)28-33)41-18-10-16-37-43(41)45(50)48(44(37)49)40-26-22-32(29-11-4-2-5-12-29)27-38(40)31-13-6-3-7-14-31/h2-28H.

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

2-(2,4-diphenylphenyl)-4-[2-(4-isocyanophenyl)carbazol-9-yl]isoindole-1,3-dione has a molecular weight of 641.73 g/mol, XLogP of 11.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-diphenylphenyl)-4-[2-(4-isocyanophenyl)carbazol-9-yl]isoindole-1,3-dione is sourced from PubChem (CID 158329082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).