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

C41H34BrClN2O6 — CID 4168253

IUPAC6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(3-chlorophenyl)-2-(4-ethylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCCc1ccc(N2C(=O)C3CC=C4C(CC5C(=O)N(c6cccc(Cl)c6)C(=O)C5(c5ccccc5)C4c4cc(Br)c(O)c(OC)c4)C3C2=O)cc1
InChIInChI=1S/C41H34BrClN2O6/c1-3-22-12-14-26(15-13-22)44-37(47)29-17-16-28-30(34(29)39(44)49)21-31-38(48)45(27-11-7-10-25(43)20-27)40(50)41(31,24-8-5-4-6-9-24)35(28)23-18-32(42)36(46)33(19-23)51-2/h4-16,18-20,29-31,34-35,46H,3,17,21H2,1-2H3
InChIKeyYXZQNSAVUYGQOV-UHFFFAOYSA-N
MW766.09 g/mol
LogP7.75
Rot. Bonds6

About 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(3-chlorophenyl)-2-(4-ethylphenyl)-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)-8-(3-chlorophenyl)-2-(4-ethylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4168253) has the molecular formula C41H34BrClN2O6 and a molecular weight of 766.09 g/mol. Its IUPAC name is 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(3-chlorophenyl)-2-(4-ethylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(3-chlorophenyl)-2-(4-ethylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID4168253
Molecular FormulaC41H34BrClN2O6
Molecular Weight766.09 g/mol
Exact Mass764.13
IUPAC Name6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(3-chlorophenyl)-2-(4-ethylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCCc1ccc(N2C(=O)C3CC=C4C(CC5C(=O)N(c6cccc(Cl)c6)C(=O)C5(c5ccccc5)C4c4cc(Br)c(O)c(OC)c4)C3C2=O)cc1
InChIInChI=1S/C41H34BrClN2O6/c1-3-22-12-14-26(15-13-22)44-37(47)29-17-16-28-30(34(29)39(44)49)21-31-38(48)45(27-11-7-10-25(43)20-27)40(50)41(31,24-8-5-4-6-9-24)35(28)23-18-32(42)36(46)33(19-23)51-2/h4-16,18-20,29-31,34-35,46H,3,17,21H2,1-2H3
InChIKeyYXZQNSAVUYGQOV-UHFFFAOYSA-N
XLogP7.75
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.09
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(3-chlorophenyl)-2-(4-ethylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone with MolForge

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Related Compounds

2-(4-acetylphenyl)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(3-chlorophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3316237
6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(3-chlorophenyl)-2-(4-morpholin-4-ylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3594386
8-(3-chlorophenyl)-2-(4-ethylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3439392
3-[6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 4227343
(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
CID 6653265
8-(3-chlorophenyl)-2-(4-ethylphenyl)-6-(4-hydroxy-3-methylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4150131
8-(3-chlorophenyl)-2-(4-chlorophenyl)-6-(4-hydroxy-3-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4092090
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-8-(3-chlorophenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651577
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-(4-ethylphenyl)-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 6652102
8-(3-chlorophenyl)-2-(4-chlorophenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4692961
8-(3-chlorophenyl)-2-hydroxy-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3318944
(3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-8-(3-chlorophenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6653100

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(3-chlorophenyl)-2-(4-ethylphenyl)-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)-8-(3-chlorophenyl)-2-(4-ethylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4168253) is 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(3-chlorophenyl)-2-(4-ethylphenyl)-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)-8-(3-chlorophenyl)-2-(4-ethylphenyl)-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)-8-(3-chlorophenyl)-2-(4-ethylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCc1ccc(N2C(=O)C3CC=C4C(CC5C(=O)N(c6cccc(Cl)c6)C(=O)C5(c5ccccc5)C4c4cc(Br)c(O)c(OC)c4)C3C2=O)cc1.
What is the InChIKey of 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(3-chlorophenyl)-2-(4-ethylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is YXZQNSAVUYGQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34BrClN2O6/c1-3-22-12-14-26(15-13-22)44-37(47)29-17-16-28-30(34(29)39(44)49)21-31-38(48)45(27-11-7-10-25(43)20-27)40(50)41(31,24-8-5-4-6-9-24)35(28)23-18-32(42)36(46)33(19-23)51-2/h4-16,18-20,29-31,34-35,46H,3,17,21H2,1-2H3.
What are the key properties of 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(3-chlorophenyl)-2-(4-ethylphenyl)-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)-8-(3-chlorophenyl)-2-(4-ethylphenyl)-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 766.09 g/mol, XLogP of 7.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(3-chlorophenyl)-2-(4-ethylphenyl)-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 4168253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).