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

C30H22Br3NO6 — CID 5098160

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

2-benzyl-9-bromo-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 5098160) has the molecular formula C30H22Br3NO6 and a molecular weight of 732.22 g/mol. Its IUPAC name is 2-benzyl-9-bromo-6-(2,3-dibromo-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-benzyl-9-bromo-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 5098160
• Molecular Formula: C30H22Br3NO6
• Molecular Weight: 732.22 g/mol
• Exact Mass: 728.90
• IUPAC Name: 2-benzyl-9-bromo-6-(2,3-dibromo-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(Cc5ccccc5)C(=O)C4C3CC3=C2C(=O)C=C(Br)C3=O)c(Br)c(Br)c1O
• InChI: InChI=1S/C30H22Br3NO6/c1-40-21-10-17(25(32)26(33)28(21)37)22-14-7-8-15-23(16(14)9-18-24(22)20(35)11-19(31)27(18)36)30(39)34(29(15)38)12-13-5-3-2-4-6-13/h2-7,10-11,15-16,22-23,37H,8-9,12H2,1H3
• InChIKey: ZVYZGQUZPAHSKW-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.22
LogP ≤ 5	5.89
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 2-benzyl-9-bromo-6-(2,3-dibromo-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-benzyl-9-bromo-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 5098160) is 2-benzyl-9-bromo-6-(2,3-dibromo-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-benzyl-9-bromo-6-(2,3-dibromo-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-benzyl-9-bromo-6-(2,3-dibromo-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(Cc5ccccc5)C(=O)C4C3CC3=C2C(=O)C=C(Br)C3=O)c(Br)c(Br)c1O.

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

The InChIKey is ZVYZGQUZPAHSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22Br3NO6/c1-40-21-10-17(25(32)26(33)28(21)37)22-14-7-8-15-23(16(14)9-18-24(22)20(35)11-19(31)27(18)36)30(39)34(29(15)38)12-13-5-3-2-4-6-13/h2-7,10-11,15-16,22-23,37H,8-9,12H2,1H3.

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

2-benzyl-9-bromo-6-(2,3-dibromo-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 732.22 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-9-bromo-6-(2,3-dibromo-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 5098160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).