2,8-bis(4-benzoylphenyl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C47H35BrN2O8 — CID 3673148

About 2,8-bis(4-benzoylphenyl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

2,8-bis(4-benzoylphenyl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3673148) has the molecular formula C47H35BrN2O8 and a molecular weight of 835.71 g/mol. Its IUPAC name is 2,8-bis(4-benzoylphenyl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 2,8-bis(4-benzoylphenyl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3673148
• Molecular Formula: C47H35BrN2O8
• Molecular Weight: 835.71 g/mol
• Exact Mass: 834.16
• IUPAC Name: 2,8-bis(4-benzoylphenyl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc(Br)cc(C2C3=CCC4C(=O)N(c5ccc(C(=O)c6ccccc6)cc5)C(=O)C4C3CC3C(=O)N(c4ccc(C(=O)c5ccccc5)cc4)C(=O)C32)c1O
• InChI: InChI=1S/C47H35BrN2O8/c1-58-37-23-29(48)22-35(43(37)53)38-32-20-21-33-39(46(56)49(44(33)54)30-16-12-27(13-17-30)41(51)25-8-4-2-5-9-25)34(32)24-36-40(38)47(57)50(45(36)55)31-18-14-28(15-19-31)42(52)26-10-6-3-7-11-26/h2-20,22-23,33-34,36,38-40,53H,21,24H2,1H3
• InChIKey: ZUTABRRNWBXROK-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 138.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.71
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,8-bis(4-benzoylphenyl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 2,8-bis(4-benzoylphenyl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3673148) is 2,8-bis(4-benzoylphenyl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 2,8-bis(4-benzoylphenyl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 2,8-bis(4-benzoylphenyl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(Br)cc(C2C3=CCC4C(=O)N(c5ccc(C(=O)c6ccccc6)cc5)C(=O)C4C3CC3C(=O)N(c4ccc(C(=O)c5ccccc5)cc4)C(=O)C32)c1O.

What is the InChIKey of 2,8-bis(4-benzoylphenyl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is ZUTABRRNWBXROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H35BrN2O8/c1-58-37-23-29(48)22-35(43(37)53)38-32-20-21-33-39(46(56)49(44(33)54)30-16-12-27(13-17-30)41(51)25-8-4-2-5-9-25)34(32)24-36-40(38)47(57)50(45(36)55)31-18-14-28(15-19-31)42(52)26-10-6-3-7-11-26/h2-20,22-23,33-34,36,38-40,53H,21,24H2,1H3.

What are the key properties of 2,8-bis(4-benzoylphenyl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

2,8-bis(4-benzoylphenyl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 835.71 g/mol, XLogP of 7.67, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,8-bis(4-benzoylphenyl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3673148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).