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

C42H31ClF6N2O5 — CID 3285020

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chlorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCc1cc(C2C3=CCC4C(=O)N(c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C(=O)C4C3CC3C(=O)N(c4cccc(Cl)c4)C(=O)C32c2ccccc2)cc(C)c1O
InChIInChI=1S/C42H31ClF6N2O5/c1-20-13-22(14-21(2)35(20)52)34-29-11-12-30-33(38(55)50(36(30)53)28-16-24(41(44,45)46)15-25(17-28)42(47,48)49)31(29)19-32-37(54)51(27-10-6-9-26(43)18-27)39(56)40(32,34)23-7-4-3-5-8-23/h3-11,13-18,30-34,52H,12,19H2,1-2H3
InChIKeyBCMRDLHXRZGWGI-UHFFFAOYSA-N
MW793.16 g/mol
LogP9.07
Rot. Bonds4

About 2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chlorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chlorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3285020) has the molecular formula C42H31ClF6N2O5 and a molecular weight of 793.16 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chlorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chlorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID3285020
Molecular FormulaC42H31ClF6N2O5
Molecular Weight793.16 g/mol
Exact Mass792.18
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chlorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCc1cc(C2C3=CCC4C(=O)N(c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C(=O)C4C3CC3C(=O)N(c4cccc(Cl)c4)C(=O)C32c2ccccc2)cc(C)c1O
InChIInChI=1S/C42H31ClF6N2O5/c1-20-13-22(14-21(2)35(20)52)34-29-11-12-30-33(38(55)50(36(30)53)28-16-24(41(44,45)46)15-25(17-28)42(47,48)49)31(29)19-32-37(54)51(27-10-6-9-26(43)18-27)39(56)40(32,34)23-7-4-3-5-8-23/h3-11,13-18,30-34,52H,12,19H2,1-2H3
InChIKeyBCMRDLHXRZGWGI-UHFFFAOYSA-N
XLogP9.07
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.16
LogP ≤ 59.07
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'}

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Related Compounds

2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chlorophenyl)-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 3527356
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
2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chlorophenyl)-6-(4-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5046326
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-8-(3-chlorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6652800
2-(4-anilinophenyl)-8-(3-chlorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3372128
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
CID 6652809
(3aS,6S,6aS,9aR,10aS,10bR)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chlorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6653700
[3-[8-(3-chlorophenyl)-6-(4-hydroxy-3-methylphenyl)-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 4099199
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-hydroxy-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 6652719
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
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(4-hydroxy-3,5-dimethylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6652799
(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

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chlorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chlorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3285020) is 2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chlorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-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 2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chlorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chlorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is Cc1cc(C2C3=CCC4C(=O)N(c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C(=O)C4C3CC3C(=O)N(c4cccc(Cl)c4)C(=O)C32c2ccccc2)cc(C)c1O.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chlorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is BCMRDLHXRZGWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31ClF6N2O5/c1-20-13-22(14-21(2)35(20)52)34-29-11-12-30-33(38(55)50(36(30)53)28-16-24(41(44,45)46)15-25(17-28)42(47,48)49)31(29)19-32-37(54)51(27-10-6-9-26(43)18-27)39(56)40(32,34)23-7-4-3-5-8-23/h3-11,13-18,30-34,52H,12,19H2,1-2H3.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chlorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chlorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-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 793.16 g/mol, XLogP of 9.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chlorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-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 3285020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).