6a,9a-dichloro-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(4-fluorophenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C33H23Br2Cl2FN2O6 — CID 5061859

IUPAC6a,9a-dichloro-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(4-fluorophenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1cc(C2C3=CCC4C(=O)N(c5ccccc5)C(=O)C4C3CC3(Cl)C(=O)N(c4ccc(F)cc4)C(=O)C23Cl)c(Br)c(Br)c1O
InChIInChI=1S/C33H23Br2Cl2FN2O6/c1-46-22-13-20(25(34)26(35)27(22)41)24-18-11-12-19-23(29(43)39(28(19)42)16-5-3-2-4-6-16)21(18)14-32(36)30(44)40(31(45)33(24,32)37)17-9-7-15(38)8-10-17/h2-11,13,19,21,23-24,41H,12,14H2,1H3
InChIKeyUJNAGJTWECEOQG-UHFFFAOYSA-N
MW793.27 g/mol
LogP6.83
Rot. Bonds4

About 6a,9a-dichloro-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(4-fluorophenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6a,9a-dichloro-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(4-fluorophenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5061859) has the molecular formula C33H23Br2Cl2FN2O6 and a molecular weight of 793.27 g/mol. Its IUPAC name is 6a,9a-dichloro-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(4-fluorophenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name6a,9a-dichloro-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(4-fluorophenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID5061859
Molecular FormulaC33H23Br2Cl2FN2O6
Molecular Weight793.27 g/mol
Exact Mass789.93
IUPAC Name6a,9a-dichloro-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(4-fluorophenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1cc(C2C3=CCC4C(=O)N(c5ccccc5)C(=O)C4C3CC3(Cl)C(=O)N(c4ccc(F)cc4)C(=O)C23Cl)c(Br)c(Br)c1O
InChIInChI=1S/C33H23Br2Cl2FN2O6/c1-46-22-13-20(25(34)26(35)27(22)41)24-18-11-12-19-23(29(43)39(28(19)42)16-5-3-2-4-6-16)21(18)14-32(36)30(44)40(31(45)33(24,32)37)17-9-7-15(38)8-10-17/h2-11,13,19,21,23-24,41H,12,14H2,1H3
InChIKeyUJNAGJTWECEOQG-UHFFFAOYSA-N
XLogP6.83
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.27
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6646705
2-tert-butyl-6a,9a-dichloro-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3474727
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(4-fluorophenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide
CID 6646691
6a,9a-dichloro-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3654080
6a,9a-dichloro-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4605641
6a,9a-dichloro-2-cyclohexyl-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3366019
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6645915
6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxyphenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5067317
(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-2-(4-ethylphenyl)-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6643476
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-(4-ethenylphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6646631
6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4071961
8-(bromomethyl)-2-(4-bromophenyl)-6a,9a-dichloro-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4074082

Frequently Asked Questions

What is the IUPAC name of 6a,9a-dichloro-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(4-fluorophenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of 6a,9a-dichloro-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(4-fluorophenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5061859) is 6a,9a-dichloro-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(4-fluorophenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for 6a,9a-dichloro-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(4-fluorophenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for 6a,9a-dichloro-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(4-fluorophenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(C2C3=CCC4C(=O)N(c5ccccc5)C(=O)C4C3CC3(Cl)C(=O)N(c4ccc(F)cc4)C(=O)C23Cl)c(Br)c(Br)c1O.
What is the InChIKey of 6a,9a-dichloro-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(4-fluorophenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is UJNAGJTWECEOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23Br2Cl2FN2O6/c1-46-22-13-20(25(34)26(35)27(22)41)24-18-11-12-19-23(29(43)39(28(19)42)16-5-3-2-4-6-16)21(18)14-32(36)30(44)40(31(45)33(24,32)37)17-9-7-15(38)8-10-17/h2-11,13,19,21,23-24,41H,12,14H2,1H3.
What are the key properties of 6a,9a-dichloro-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(4-fluorophenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
6a,9a-dichloro-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(4-fluorophenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 793.27 g/mol, XLogP of 6.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6a,9a-dichloro-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(4-fluorophenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 5061859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).