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

C38H27Cl3N2O5 — CID 5102511

IUPAC6-(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
SMILESO=C1C2CC=C3C(CC4C(=O)N(c5cccc(Cl)c5)C(=O)C4(c4ccccc4)C3c3ccc(O)cc3Cl)C2C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C38H27Cl3N2O5/c39-21-9-11-23(12-10-21)42-34(45)28-16-15-26-29(32(28)36(42)47)19-30-35(46)43(24-8-4-7-22(40)17-24)37(48)38(30,20-5-2-1-3-6-20)33(26)27-14-13-25(44)18-31(27)41/h1-15,17-18,28-30,32-33,44H,16,19H2
InChIKeyBGWNSJCLROOWSS-UHFFFAOYSA-N
MW698.00 g/mol
LogP7.72
Rot. Bonds4

About 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

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 (PubChem CID 5102511) has the molecular formula C38H27Cl3N2O5 and a molecular weight of 698.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID5102511
Molecular FormulaC38H27Cl3N2O5
Molecular Weight698.00 g/mol
Exact Mass696.10
IUPAC Name6-(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
SMILESO=C1C2CC=C3C(CC4C(=O)N(c5cccc(Cl)c5)C(=O)C4(c4ccccc4)C3c3ccc(O)cc3Cl)C2C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C38H27Cl3N2O5/c39-21-9-11-23(12-10-21)42-34(45)28-16-15-26-29(32(28)36(42)47)19-30-35(46)43(24-8-4-7-22(40)17-24)37(48)38(30,20-5-2-1-3-6-20)33(26)27-14-13-25(44)18-31(27)41/h1-15,17-18,28-30,32-33,44H,16,19H2
InChIKeyBGWNSJCLROOWSS-UHFFFAOYSA-N
XLogP7.72
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.00
LogP ≤ 57.72
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 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 with MolForge

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Related Compounds

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
2-[3,5-bis(trifluoromethyl)phenyl]-6-(2-chloro-4-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 4673764
(3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-hydroxyphenyl)-2-(4-chlorophenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6657884
(3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(4-hydroxyphenyl)-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 6652510
(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
(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)-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
4-[(3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-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]butanoic acid
CID 6652659
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
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
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-2-(4-iodophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651502

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1C2CC=C3C(CC4C(=O)N(c5cccc(Cl)c5)C(=O)C4(c4ccccc4)C3c3ccc(O)cc3Cl)C2C(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of 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?
The InChIKey is BGWNSJCLROOWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27Cl3N2O5/c39-21-9-11-23(12-10-21)42-34(45)28-16-15-26-29(32(28)36(42)47)19-30-35(46)43(24-8-4-7-22(40)17-24)37(48)38(30,20-5-2-1-3-6-20)33(26)27-14-13-25(44)18-31(27)41/h1-15,17-18,28-30,32-33,44H,16,19H2.
What are the key properties of 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?
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 has a molecular weight of 698.00 g/mol, XLogP of 7.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5102511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).