(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-8-(3-chlorophenyl)-2-(4-ethenylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C40H30Cl2N2O5 — CID 6651723

IUPAC(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-8-(3-chlorophenyl)-2-(4-ethenylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESC=Cc1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H]3C[C@H]3C(=O)N(c5cccc(Cl)c5)C(=O)[C@@]3(c3ccccc3)[C@H]4c3cc(Cl)ccc3O)C2=O)cc1
InChIInChI=1S/C40H30Cl2N2O5/c1-2-22-11-14-26(15-12-22)43-36(46)29-17-16-28-30(34(29)38(43)48)21-32-37(47)44(27-10-6-9-24(41)19-27)39(49)40(32,23-7-4-3-5-8-23)35(28)31-20-25(42)13-18-33(31)45/h2-16,18-20,29-30,32,34-35,45H,1,17,21H2/t29-,30+,32-,34-,35+,40+/m0/s1
InChIKeyLZLPXDBLMDBGBS-HZQNXAJXSA-N
MW689.60 g/mol
LogP7.71
Rot. Bonds5

About (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-8-(3-chlorophenyl)-2-(4-ethenylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-8-(3-chlorophenyl)-2-(4-ethenylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6651723) has the molecular formula C40H30Cl2N2O5 and a molecular weight of 689.60 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-8-(3-chlorophenyl)-2-(4-ethenylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-8-(3-chlorophenyl)-2-(4-ethenylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID6651723
Molecular FormulaC40H30Cl2N2O5
Molecular Weight689.60 g/mol
Exact Mass688.15
IUPAC Name(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-8-(3-chlorophenyl)-2-(4-ethenylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESC=Cc1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H]3C[C@H]3C(=O)N(c5cccc(Cl)c5)C(=O)[C@@]3(c3ccccc3)[C@H]4c3cc(Cl)ccc3O)C2=O)cc1
InChIInChI=1S/C40H30Cl2N2O5/c1-2-22-11-14-26(15-12-22)43-36(46)29-17-16-28-30(34(29)38(43)48)21-32-37(47)44(27-10-6-9-24(41)19-27)39(49)40(32,23-7-4-3-5-8-23)35(28)31-20-25(42)13-18-33(31)45/h2-16,18-20,29-30,32,34-35,45H,1,17,21H2/t29-,30+,32-,34-,35+,40+/m0/s1
InChIKeyLZLPXDBLMDBGBS-HZQNXAJXSA-N
XLogP7.71
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.60
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-8-(3-chlorophenyl)-2-(4-ethenylphenyl)-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-(5-chloro-2-hydroxyphenyl)-8-(3-chlorophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4303820
(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-2-(3-chloro-4-methylphenyl)-8-(3-chlorophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651727
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-(4-ethenylphenyl)-6-(3-ethoxy-4-hydroxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6652939
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-8-(3-chlorophenyl)-6-(2-hydroxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651211
6-(2-chloro-4-hydroxyphenyl)-8-(3-chlorophenyl)-2-(4-chlorophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5102511
2-benzyl-6-(5-chloro-2-hydroxyphenyl)-8-(3-chlorophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3278780
(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-8-(3-chlorophenyl)-2-ethyl-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651717
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
4-[8-(3-chlorophenyl)-6-(2-hydroxyphenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid
CID 4688034
4-[6-(5-bromo-2-hydroxyphenyl)-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]-2-hydroxybenzoic acid
CID 4129150
[3-[6-(5-bromo-2-hydroxyphenyl)-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]phenyl]boronic acid
CID 4065383
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

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-8-(3-chlorophenyl)-2-(4-ethenylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-8-(3-chlorophenyl)-2-(4-ethenylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6651723) is (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-8-(3-chlorophenyl)-2-(4-ethenylphenyl)-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 (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-8-(3-chlorophenyl)-2-(4-ethenylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-8-(3-chlorophenyl)-2-(4-ethenylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is C=Cc1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H]3C[C@H]3C(=O)N(c5cccc(Cl)c5)C(=O)[C@@]3(c3ccccc3)[C@H]4c3cc(Cl)ccc3O)C2=O)cc1.
What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-8-(3-chlorophenyl)-2-(4-ethenylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is LZLPXDBLMDBGBS-HZQNXAJXSA-N. The full InChI is InChI=1S/C40H30Cl2N2O5/c1-2-22-11-14-26(15-12-22)43-36(46)29-17-16-28-30(34(29)38(43)48)21-32-37(47)44(27-10-6-9-24(41)19-27)39(49)40(32,23-7-4-3-5-8-23)35(28)31-20-25(42)13-18-33(31)45/h2-16,18-20,29-30,32,34-35,45H,1,17,21H2/t29-,30+,32-,34-,35+,40+/m0/s1.
What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-8-(3-chlorophenyl)-2-(4-ethenylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-8-(3-chlorophenyl)-2-(4-ethenylphenyl)-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 689.60 g/mol, XLogP of 7.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-8-(3-chlorophenyl)-2-(4-ethenylphenyl)-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 6651723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).