6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C50H44BrN3O8 — CID 4184697

About 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4184697) has the molecular formula C50H44BrN3O8 and a molecular weight of 894.82 g/mol. Its IUPAC name is 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4184697
• Molecular Formula: C50H44BrN3O8
• Molecular Weight: 894.82 g/mol
• Exact Mass: 893.23
• IUPAC Name: 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1ccc(OC)c(C=Cc2ccc(N3C(=O)C4CC=C5C(CC6C(=O)N(Nc7ccc(C)cc7)C(=O)C6(c6ccccc6)C5c5cc(Br)c(O)c(OC)c5)C4C3=O)cc2)c1
• InChI: InChI=1S/C50H44BrN3O8/c1-28-10-16-33(17-11-28)52-54-47(57)39-27-38-36(44(31-25-40(51)45(55)42(26-31)62-4)50(39,49(54)59)32-8-6-5-7-9-32)21-22-37-43(38)48(58)53(46(37)56)34-18-13-29(14-19-34)12-15-30-24-35(60-2)20-23-41(30)61-3/h5-21,23-26,37-39,43-44,52,55H,22,27H2,1-4H3
• InChIKey: ATUSQQHCVTXUHD-UHFFFAOYSA-N
• XLogP: 8.85
• TPSA: 134.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.82
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4184697) is 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-8-(4-methylanilino)-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 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1ccc(OC)c(C=Cc2ccc(N3C(=O)C4CC=C5C(CC6C(=O)N(Nc7ccc(C)cc7)C(=O)C6(c6ccccc6)C5c5cc(Br)c(O)c(OC)c5)C4C3=O)cc2)c1.

What is the InChIKey of 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is ATUSQQHCVTXUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H44BrN3O8/c1-28-10-16-33(17-11-28)52-54-47(57)39-27-38-36(44(31-25-40(51)45(55)42(26-31)62-4)50(39,49(54)59)32-8-6-5-7-9-32)21-22-37-43(38)48(58)53(46(37)56)34-18-13-29(14-19-34)12-15-30-24-35(60-2)20-23-41(30)61-3/h5-21,23-26,37-39,43-44,52,55H,22,27H2,1-4H3.

What are the key properties of 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-8-(4-methylanilino)-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 894.82 g/mol, XLogP of 8.85, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-8-(4-methylanilino)-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 4184697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).