2,8-bis(4-anilinophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C45H35F3N4O6 — CID 4564662

IUPAC2,8-bis(4-anilinophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESO=C1C2CC=C3C(CC4C(=O)N(c5ccc(Nc6ccccc6)cc5)C(=O)C4C3c3cc(OC(F)(F)F)ccc3O)C2C(=O)N1c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C45H35F3N4O6/c46-45(47,48)58-31-19-22-37(53)35(23-31)38-32-20-21-33-39(43(56)51(41(33)54)29-15-11-27(12-16-29)49-25-7-3-1-4-8-25)34(32)24-36-40(38)44(57)52(42(36)55)30-17-13-28(14-18-30)50-26-9-5-2-6-10-26/h1-20,22-23,33-34,36,38-40,49-50,53H,21,24H2
InChIKeyVVHWBMANEHCAAH-UHFFFAOYSA-N
MW784.79 g/mol
LogP8.82
Rot. Bonds8

About 2,8-bis(4-anilinophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

2,8-bis(4-anilinophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4564662) has the molecular formula C45H35F3N4O6 and a molecular weight of 784.79 g/mol. Its IUPAC name is 2,8-bis(4-anilinophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name2,8-bis(4-anilinophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID4564662
Molecular FormulaC45H35F3N4O6
Molecular Weight784.79 g/mol
Exact Mass784.25
IUPAC Name2,8-bis(4-anilinophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESO=C1C2CC=C3C(CC4C(=O)N(c5ccc(Nc6ccccc6)cc5)C(=O)C4C3c3cc(OC(F)(F)F)ccc3O)C2C(=O)N1c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C45H35F3N4O6/c46-45(47,48)58-31-19-22-37(53)35(23-31)38-32-20-21-33-39(43(56)51(41(33)54)29-15-11-27(12-16-29)49-25-7-3-1-4-8-25)34(32)24-36-40(38)44(57)52(42(36)55)30-17-13-28(14-18-30)50-26-9-5-2-6-10-26/h1-20,22-23,33-34,36,38-40,49-50,53H,21,24H2
InChIKeyVVHWBMANEHCAAH-UHFFFAOYSA-N
XLogP8.82
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.79
LogP ≤ 58.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2,8-bis(4-anilinophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone with MolForge

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Related Compounds

6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-2,8-diphenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4100250
6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-2,8-bis(4-iodophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4159188
2,8-bis(4-anilinophenyl)-6-(5-bromo-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5063030
3-[8-(3-carboxyphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid
CID 4058904
2-(4-anilinophenyl)-9-bromo-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4101183
(3aS,6R,6aS,9aR,10aS,10bR)-2,8-ditert-butyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638180
6-(5-bromo-2-hydroxyphenyl)-2,8-diphenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4145294
(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-chlorophenyl)-6-(2-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638062
2,8-bis(4-anilinophenyl)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4139409
(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-ethenylphenyl)-6-(2-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638057
6a,9a-dichloro-8-(4-fluorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3452524
4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(4-carboxyphenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid
CID 6666438

Frequently Asked Questions

What is the IUPAC name of 2,8-bis(4-anilinophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of 2,8-bis(4-anilinophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4564662) is 2,8-bis(4-anilinophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for 2,8-bis(4-anilinophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for 2,8-bis(4-anilinophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1C2CC=C3C(CC4C(=O)N(c5ccc(Nc6ccccc6)cc5)C(=O)C4C3c3cc(OC(F)(F)F)ccc3O)C2C(=O)N1c1ccc(Nc2ccccc2)cc1.
What is the InChIKey of 2,8-bis(4-anilinophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is VVHWBMANEHCAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H35F3N4O6/c46-45(47,48)58-31-19-22-37(53)35(23-31)38-32-20-21-33-39(43(56)51(41(33)54)29-15-11-27(12-16-29)49-25-7-3-1-4-8-25)34(32)24-36-40(38)44(57)52(42(36)55)30-17-13-28(14-18-30)50-26-9-5-2-6-10-26/h1-20,22-23,33-34,36,38-40,49-50,53H,21,24H2.
What are the key properties of 2,8-bis(4-anilinophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
2,8-bis(4-anilinophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 784.79 g/mol, XLogP of 8.82, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-bis(4-anilinophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4564662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).