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

C29H21Br2NO6 — CID 4624468

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

9-bromo-2-(4-bromophenyl)-6-(2-hydroxy-6-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4624468) has the molecular formula C29H21Br2NO6 and a molecular weight of 639.30 g/mol. Its IUPAC name is 9-bromo-2-(4-bromophenyl)-6-(2-hydroxy-6-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: 9-bromo-2-(4-bromophenyl)-6-(2-hydroxy-6-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 4624468
• Molecular Formula: C29H21Br2NO6
• Molecular Weight: 639.30 g/mol
• Exact Mass: 636.97
• IUPAC Name: 9-bromo-2-(4-bromophenyl)-6-(2-hydroxy-6-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: COc1cccc(O)c1C1C2=CCC3C(=O)N(c4ccc(Br)cc4)C(=O)C3C2CC2=C1C(=O)C=C(Br)C2=O
• InChI: InChI=1S/C29H21Br2NO6/c1-38-22-4-2-3-20(33)26(22)25-15-9-10-16-23(17(15)11-18-24(25)21(34)12-19(31)27(18)35)29(37)32(28(16)36)14-7-5-13(30)6-8-14/h2-9,12,16-17,23,25,33H,10-11H2,1H3
• InChIKey: NICLICWEYUEIKA-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.30
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 9-bromo-2-(4-bromophenyl)-6-(2-hydroxy-6-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4624468) is 9-bromo-2-(4-bromophenyl)-6-(2-hydroxy-6-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

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

The canonical SMILES for 9-bromo-2-(4-bromophenyl)-6-(2-hydroxy-6-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1cccc(O)c1C1C2=CCC3C(=O)N(c4ccc(Br)cc4)C(=O)C3C2CC2=C1C(=O)C=C(Br)C2=O.

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

The InChIKey is NICLICWEYUEIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21Br2NO6/c1-38-22-4-2-3-20(33)26(22)25-15-9-10-16-23(17(15)11-18-24(25)21(34)12-19(31)27(18)35)29(37)32(28(16)36)14-7-5-13(30)6-8-14/h2-9,12,16-17,23,25,33H,10-11H2,1H3.

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

9-bromo-2-(4-bromophenyl)-6-(2-hydroxy-6-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 639.30 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-bromo-2-(4-bromophenyl)-6-(2-hydroxy-6-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 4624468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).