2-(3,4-diaminophenyl)-6-[4-(N-phenylanilino)phenyl]benzo[de]isoquinoline-1,3-dione

C36H26N4O2 — CID 170899501

About 2-(3,4-diaminophenyl)-6-[4-(N-phenylanilino)phenyl]benzo[de]isoquinoline-1,3-dione

2-(3,4-diaminophenyl)-6-[4-(N-phenylanilino)phenyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 170899501) has the molecular formula C36H26N4O2 and a molecular weight of 546.63 g/mol. Its IUPAC name is 2-(3,4-diaminophenyl)-6-[4-(N-phenylanilino)phenyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-(3,4-diaminophenyl)-6-[4-(N-phenylanilino)phenyl]benzo[de]isoquinoline-1,3-dione
• PubChem CID: 170899501
• Molecular Formula: C36H26N4O2
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.21
• IUPAC Name: 2-(3,4-diaminophenyl)-6-[4-(N-phenylanilino)phenyl]benzo[de]isoquinoline-1,3-dione
• SMILES: Nc1ccc(N2C(=O)c3cccc4c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)ccc(c34)C2=O)cc1N
• InChI: InChI=1S/C36H26N4O2/c37-32-21-18-27(22-33(32)38)40-35(41)30-13-7-12-29-28(19-20-31(34(29)30)36(40)42)23-14-16-26(17-15-23)39(24-8-3-1-4-9-24)25-10-5-2-6-11-25/h1-22H,37-38H2
• InChIKey: SEGYBHIWXWBTQO-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 92.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-diaminophenyl)-6-[4-(N-phenylanilino)phenyl]benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 2-(3,4-diaminophenyl)-6-[4-(N-phenylanilino)phenyl]benzo[de]isoquinoline-1,3-dione (CID 170899501) is 2-(3,4-diaminophenyl)-6-[4-(N-phenylanilino)phenyl]benzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 2-(3,4-diaminophenyl)-6-[4-(N-phenylanilino)phenyl]benzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 2-(3,4-diaminophenyl)-6-[4-(N-phenylanilino)phenyl]benzo[de]isoquinoline-1,3-dione is Nc1ccc(N2C(=O)c3cccc4c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)ccc(c34)C2=O)cc1N.

What is the InChIKey of 2-(3,4-diaminophenyl)-6-[4-(N-phenylanilino)phenyl]benzo[de]isoquinoline-1,3-dione?

The InChIKey is SEGYBHIWXWBTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26N4O2/c37-32-21-18-27(22-33(32)38)40-35(41)30-13-7-12-29-28(19-20-31(34(29)30)36(40)42)23-14-16-26(17-15-23)39(24-8-3-1-4-9-24)25-10-5-2-6-11-25/h1-22H,37-38H2.

What are the key properties of 2-(3,4-diaminophenyl)-6-[4-(N-phenylanilino)phenyl]benzo[de]isoquinoline-1,3-dione?

2-(3,4-diaminophenyl)-6-[4-(N-phenylanilino)phenyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 546.63 g/mol, XLogP of 7.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-diaminophenyl)-6-[4-(N-phenylanilino)phenyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 170899501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).