4-[1,8-bis(3-isocyanophenyl)carbazol-9-yl]-2-(2,5-diphenylphenyl)isoindole-1,3-dione

C52H30N4O2 — CID 162446203

About 4-[1,8-bis(3-isocyanophenyl)carbazol-9-yl]-2-(2,5-diphenylphenyl)isoindole-1,3-dione

4-[1,8-bis(3-isocyanophenyl)carbazol-9-yl]-2-(2,5-diphenylphenyl)isoindole-1,3-dione (PubChem CID 162446203) has the molecular formula C52H30N4O2 and a molecular weight of 742.84 g/mol. Its IUPAC name is 4-[1,8-bis(3-isocyanophenyl)carbazol-9-yl]-2-(2,5-diphenylphenyl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[1,8-bis(3-isocyanophenyl)carbazol-9-yl]-2-(2,5-diphenylphenyl)isoindole-1,3-dione
• PubChem CID: 162446203
• Molecular Formula: C52H30N4O2
• Molecular Weight: 742.84 g/mol
• Exact Mass: 742.24
• IUPAC Name: 4-[1,8-bis(3-isocyanophenyl)carbazol-9-yl]-2-(2,5-diphenylphenyl)isoindole-1,3-dione
• SMILES: [C-]#[N+]c1cccc(-c2cccc3c4cccc(-c5cccc([N+]#[C-])c5)c4n(-c4cccc5c4C(=O)N(c4cc(-c6ccccc6)ccc4-c4ccccc4)C5=O)c23)c1
• InChI: InChI=1S/C52H30N4O2/c1-53-38-20-9-18-36(30-38)41-22-11-24-43-44-25-12-23-42(37-19-10-21-39(31-37)54-2)50(44)55(49(41)43)46-27-13-26-45-48(46)52(58)56(51(45)57)47-32-35(33-14-5-3-6-15-33)28-29-40(47)34-16-7-4-8-17-34/h3-32H
• InChIKey: ZVPVVFKQDIJPHJ-UHFFFAOYSA-N
• XLogP: 13.35
• TPSA: 51.03 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.84
LogP ≤ 5	13.35
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-[1,8-bis(3-isocyanophenyl)carbazol-9-yl]-2-(2,5-diphenylphenyl)isoindole-1,3-dione?

The IUPAC name of 4-[1,8-bis(3-isocyanophenyl)carbazol-9-yl]-2-(2,5-diphenylphenyl)isoindole-1,3-dione (CID 162446203) is 4-[1,8-bis(3-isocyanophenyl)carbazol-9-yl]-2-(2,5-diphenylphenyl)isoindole-1,3-dione.

What is the SMILES notation for 4-[1,8-bis(3-isocyanophenyl)carbazol-9-yl]-2-(2,5-diphenylphenyl)isoindole-1,3-dione?

The canonical SMILES for 4-[1,8-bis(3-isocyanophenyl)carbazol-9-yl]-2-(2,5-diphenylphenyl)isoindole-1,3-dione is [C-]#[N+]c1cccc(-c2cccc3c4cccc(-c5cccc([N+]#[C-])c5)c4n(-c4cccc5c4C(=O)N(c4cc(-c6ccccc6)ccc4-c4ccccc4)C5=O)c23)c1.

What is the InChIKey of 4-[1,8-bis(3-isocyanophenyl)carbazol-9-yl]-2-(2,5-diphenylphenyl)isoindole-1,3-dione?

The InChIKey is ZVPVVFKQDIJPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N4O2/c1-53-38-20-9-18-36(30-38)41-22-11-24-43-44-25-12-23-42(37-19-10-21-39(31-37)54-2)50(44)55(49(41)43)46-27-13-26-45-48(46)52(58)56(51(45)57)47-32-35(33-14-5-3-6-15-33)28-29-40(47)34-16-7-4-8-17-34/h3-32H.

What are the key properties of 4-[1,8-bis(3-isocyanophenyl)carbazol-9-yl]-2-(2,5-diphenylphenyl)isoindole-1,3-dione?

4-[1,8-bis(3-isocyanophenyl)carbazol-9-yl]-2-(2,5-diphenylphenyl)isoindole-1,3-dione has a molecular weight of 742.84 g/mol, XLogP of 13.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1,8-bis(3-isocyanophenyl)carbazol-9-yl]-2-(2,5-diphenylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 162446203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).