2-(4-bromophenyl)-8-(3-chlorophenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C41H32BrClN2O5 — CID 5241032

About 2-(4-bromophenyl)-8-(3-chlorophenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

2-(4-bromophenyl)-8-(3-chlorophenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5241032) has the molecular formula C41H32BrClN2O5 and a molecular weight of 748.07 g/mol. Its IUPAC name is 2-(4-bromophenyl)-8-(3-chlorophenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 2-(4-bromophenyl)-8-(3-chlorophenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 5241032
• Molecular Formula: C41H32BrClN2O5
• Molecular Weight: 748.07 g/mol
• Exact Mass: 746.12
• IUPAC Name: 2-(4-bromophenyl)-8-(3-chlorophenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: C=CCc1cccc(C2C3=CCC4C(=O)N(c5ccc(Br)cc5)C(=O)C4C3CC3C(=O)N(c4cccc(Cl)c4)C(=O)C32c2ccccc2)c1O
• InChI: InChI=1S/C41H32BrClN2O5/c1-2-8-23-9-6-14-31(36(23)46)35-29-19-20-30-34(39(49)44(37(30)47)27-17-15-25(42)16-18-27)32(29)22-33-38(48)45(28-13-7-12-26(43)21-28)40(50)41(33,35)24-10-4-3-5-11-24/h2-7,9-19,21,30,32-35,46H,1,8,20,22H2
• InChIKey: RFIABVMDCQQTBF-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.07
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(4-bromophenyl)-8-(3-chlorophenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 2-(4-bromophenyl)-8-(3-chlorophenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5241032) is 2-(4-bromophenyl)-8-(3-chlorophenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 2-(4-bromophenyl)-8-(3-chlorophenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 2-(4-bromophenyl)-8-(3-chlorophenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is C=CCc1cccc(C2C3=CCC4C(=O)N(c5ccc(Br)cc5)C(=O)C4C3CC3C(=O)N(c4cccc(Cl)c4)C(=O)C32c2ccccc2)c1O.

What is the InChIKey of 2-(4-bromophenyl)-8-(3-chlorophenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is RFIABVMDCQQTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32BrClN2O5/c1-2-8-23-9-6-14-31(36(23)46)35-29-19-20-30-34(39(49)44(37(30)47)27-17-15-25(42)16-18-27)32(29)22-33-38(48)45(28-13-7-12-26(43)21-28)40(50)41(33,35)24-10-4-3-5-11-24/h2-7,9-19,21,30,32-35,46H,1,8,20,22H2.

What are the key properties of 2-(4-bromophenyl)-8-(3-chlorophenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

2-(4-bromophenyl)-8-(3-chlorophenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 748.07 g/mol, XLogP of 7.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)-8-(3-chlorophenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 5241032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).