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

C47H34Br2N2O8 — CID 4125804

About 2,8-bis(4-benzoylphenyl)-6-(2,3-dibromo-4-hydroxy-5-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-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4125804) has the molecular formula C47H34Br2N2O8 and a molecular weight of 914.60 g/mol. Its IUPAC name is 2,8-bis(4-benzoylphenyl)-6-(2,3-dibromo-4-hydroxy-5-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-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4125804
• Molecular Formula: C47H34Br2N2O8
• Molecular Weight: 914.60 g/mol
• Exact Mass: 912.07
• IUPAC Name: 2,8-bis(4-benzoylphenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc(C2C3=CCC4C(=O)N(c5ccc(C(=O)c6ccccc6)cc5)C(=O)C4C3CC3C(=O)N(c4ccc(C(=O)c5ccccc5)cc4)C(=O)C32)c(Br)c(Br)c1O
• InChI: InChI=1S/C47H34Br2N2O8/c1-59-35-23-33(39(48)40(49)43(35)54)36-30-20-21-31-37(46(57)50(44(31)55)28-16-12-26(13-17-28)41(52)24-8-4-2-5-9-24)32(30)22-34-38(36)47(58)51(45(34)56)29-18-14-27(15-19-29)42(53)25-10-6-3-7-11-25/h2-20,23,31-32,34,36-38,54H,21-22H2,1H3
• InChIKey: LZZSMUJHTYMMBT-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 138.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.60
LogP ≤ 5	8.43
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-(2,3-dibromo-4-hydroxy-5-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-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4125804) is 2,8-bis(4-benzoylphenyl)-6-(2,3-dibromo-4-hydroxy-5-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-(2,3-dibromo-4-hydroxy-5-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-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(C2C3=CCC4C(=O)N(c5ccc(C(=O)c6ccccc6)cc5)C(=O)C4C3CC3C(=O)N(c4ccc(C(=O)c5ccccc5)cc4)C(=O)C32)c(Br)c(Br)c1O.

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

The InChIKey is LZZSMUJHTYMMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H34Br2N2O8/c1-59-35-23-33(39(48)40(49)43(35)54)36-30-20-21-31-37(46(57)50(44(31)55)28-16-12-26(13-17-28)41(52)24-8-4-2-5-9-24)32(30)22-34-38(36)47(58)51(45(34)56)29-18-14-27(15-19-29)42(53)25-10-6-3-7-11-25/h2-20,23,31-32,34,36-38,54H,21-22H2,1H3.

What are the key properties of 2,8-bis(4-benzoylphenyl)-6-(2,3-dibromo-4-hydroxy-5-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-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 914.60 g/mol, XLogP of 8.43, 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-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4125804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).