6-(5-bromo-2-hydroxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C37H30Br2Cl2N2O7 — CID 3452976

IUPAC6-(5-bromo-2-hydroxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1ccc(OC)c(C=Cc2ccc(N3C(=O)C4CC=C5C(CC6(Cl)C(=O)N(CBr)C(=O)C6(Cl)C5c5cc(Br)ccc5O)C4C3=O)cc2)c1
InChIInChI=1S/C37H30Br2Cl2N2O7/c1-49-23-10-14-29(50-2)20(15-23)6-3-19-4-8-22(9-5-19)43-32(45)25-12-11-24-27(30(25)33(43)46)17-36(40)34(47)42(18-38)35(48)37(36,41)31(24)26-16-21(39)7-13-28(26)44/h3-11,13-16,25,27,30-31,44H,12,17-18H2,1-2H3
InChIKeyYLHIYUPOQGXMLF-UHFFFAOYSA-N
MW845.37 g/mol
LogP7.26
Rot. Bonds7

About 6-(5-bromo-2-hydroxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6-(5-bromo-2-hydroxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3452976) has the molecular formula C37H30Br2Cl2N2O7 and a molecular weight of 845.37 g/mol. Its IUPAC name is 6-(5-bromo-2-hydroxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name6-(5-bromo-2-hydroxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID3452976
Molecular FormulaC37H30Br2Cl2N2O7
Molecular Weight845.37 g/mol
Exact Mass841.98
IUPAC Name6-(5-bromo-2-hydroxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1ccc(OC)c(C=Cc2ccc(N3C(=O)C4CC=C5C(CC6(Cl)C(=O)N(CBr)C(=O)C6(Cl)C5c5cc(Br)ccc5O)C4C3=O)cc2)c1
InChIInChI=1S/C37H30Br2Cl2N2O7/c1-49-23-10-14-29(50-2)20(15-23)6-3-19-4-8-22(9-5-19)43-32(45)25-12-11-24-27(30(25)33(43)46)17-36(40)34(47)42(18-38)35(48)37(36,41)31(24)26-16-21(39)7-13-28(26)44/h3-11,13-16,25,27,30-31,44H,12,17-18H2,1-2H3
InChIKeyYLHIYUPOQGXMLF-UHFFFAOYSA-N
XLogP7.26
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.37
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 6-(5-bromo-2-hydroxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone with MolForge

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Related Compounds

(3aS,6S,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6644629
8-(bromomethyl)-6a,9a-dichloro-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(3-fluoro-4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3614392
(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6645237
8-(bromomethyl)-6a,9a-dichloro-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-[2-(2-hydroxyethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4150812
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(5-chloro-2-hydroxyphenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6643147
6a,9a-dichloro-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-5-methoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5205056
(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(bromomethyl)-2-(4-bromophenyl)-6a,9a-dichloro-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6643407
(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-2-(4-ethenylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6643401
6a,9a-dichloro-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(4-hydroxy-2,6-dimethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4282694
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
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(4-hydroxy-3,5-dimethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6645883
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 6-(5-bromo-2-hydroxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of 6-(5-bromo-2-hydroxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3452976) is 6-(5-bromo-2-hydroxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for 6-(5-bromo-2-hydroxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for 6-(5-bromo-2-hydroxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1ccc(OC)c(C=Cc2ccc(N3C(=O)C4CC=C5C(CC6(Cl)C(=O)N(CBr)C(=O)C6(Cl)C5c5cc(Br)ccc5O)C4C3=O)cc2)c1.
What is the InChIKey of 6-(5-bromo-2-hydroxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is YLHIYUPOQGXMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30Br2Cl2N2O7/c1-49-23-10-14-29(50-2)20(15-23)6-3-19-4-8-22(9-5-19)43-32(45)25-12-11-24-27(30(25)33(43)46)17-36(40)34(47)42(18-38)35(48)37(36,41)31(24)26-16-21(39)7-13-28(26)44/h3-11,13-16,25,27,30-31,44H,12,17-18H2,1-2H3.
What are the key properties of 6-(5-bromo-2-hydroxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
6-(5-bromo-2-hydroxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 845.37 g/mol, XLogP of 7.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-bromo-2-hydroxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3452976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).