2-(4-anilinophenyl)-9-bromo-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C35H26Br2N2O6 — CID 4672303

About 2-(4-anilinophenyl)-9-bromo-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

2-(4-anilinophenyl)-9-bromo-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4672303) has the molecular formula C35H26Br2N2O6 and a molecular weight of 730.41 g/mol. Its IUPAC name is 2-(4-anilinophenyl)-9-bromo-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: 2-(4-anilinophenyl)-9-bromo-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 4672303
• Molecular Formula: C35H26Br2N2O6
• Molecular Weight: 730.41 g/mol
• Exact Mass: 728.02
• IUPAC Name: 2-(4-anilinophenyl)-9-bromo-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: COc1cc(C2C3=CCC4C(=O)N(c5ccc(Nc6ccccc6)cc5)C(=O)C4C3CC3=C2C(=O)C=C(Br)C3=O)cc(Br)c1O
• InChI: InChI=1S/C35H26Br2N2O6/c1-45-28-14-17(13-25(36)33(28)42)29-21-11-12-22-30(23(21)15-24-31(29)27(40)16-26(37)32(24)41)35(44)39(34(22)43)20-9-7-19(8-10-20)38-18-5-3-2-4-6-18/h2-11,13-14,16,22-23,29-30,38,42H,12,15H2,1H3
• InChIKey: KCMLEOYUEARKPI-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.41
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-anilinophenyl)-9-bromo-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of 2-(4-anilinophenyl)-9-bromo-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4672303) is 2-(4-anilinophenyl)-9-bromo-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for 2-(4-anilinophenyl)-9-bromo-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for 2-(4-anilinophenyl)-9-bromo-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1cc(C2C3=CCC4C(=O)N(c5ccc(Nc6ccccc6)cc5)C(=O)C4C3CC3=C2C(=O)C=C(Br)C3=O)cc(Br)c1O.

What is the InChIKey of 2-(4-anilinophenyl)-9-bromo-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is KCMLEOYUEARKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26Br2N2O6/c1-45-28-14-17(13-25(36)33(28)42)29-21-11-12-22-30(23(21)15-24-31(29)27(40)16-26(37)32(24)41)35(44)39(34(22)43)20-9-7-19(8-10-20)38-18-5-3-2-4-6-18/h2-11,13-14,16,22-23,29-30,38,42H,12,15H2,1H3.

What are the key properties of 2-(4-anilinophenyl)-9-bromo-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

2-(4-anilinophenyl)-9-bromo-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 730.41 g/mol, XLogP of 6.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-anilinophenyl)-9-bromo-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 4672303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).