(3aS,6R,6aS,10aR,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-(2-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

C42H29F6NO5 — CID 6660274

IUPAC(3aS,6R,6aS,10aR,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-(2-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESO=C1C(c2ccccc2)=CC(=O)[C@@]2(c3ccccc3)[C@@H](c3ccccc3O)C3=CC[C@@H]4C(=O)N(c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C(=O)[C@@H]4[C@@H]3C[C@@H]12
InChIInChI=1S/C42H29F6NO5/c43-41(44,45)24-17-25(42(46,47)48)19-26(18-24)49-38(53)29-16-15-27-31(35(29)39(49)54)20-32-37(52)30(22-9-3-1-4-10-22)21-34(51)40(32,23-11-5-2-6-12-23)36(27)28-13-7-8-14-33(28)50/h1-15,17-19,21,29,31-32,35-36,50H,16,20H2/t29-,31+,32-,35-,36+,40-/m0/s1
InChIKeyPOYMREJOQDEWIK-KNZCNGMASA-N
MW741.68 g/mol
LogP8.46
Rot. Bonds4

About (3aS,6R,6aS,10aR,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-(2-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6R,6aS,10aR,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-(2-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6660274) has the molecular formula C42H29F6NO5 and a molecular weight of 741.68 g/mol. Its IUPAC name is (3aS,6R,6aS,10aR,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-(2-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

Compound Name(3aS,6R,6aS,10aR,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-(2-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID6660274
Molecular FormulaC42H29F6NO5
Molecular Weight741.68 g/mol
Exact Mass741.19
IUPAC Name(3aS,6R,6aS,10aR,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-(2-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESO=C1C(c2ccccc2)=CC(=O)[C@@]2(c3ccccc3)[C@@H](c3ccccc3O)C3=CC[C@@H]4C(=O)N(c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C(=O)[C@@H]4[C@@H]3C[C@@H]12
InChIInChI=1S/C42H29F6NO5/c43-41(44,45)24-17-25(42(46,47)48)19-26(18-24)49-38(53)29-16-15-27-31(35(29)39(49)54)20-32-37(52)30(22-9-3-1-4-10-22)21-34(51)40(32,23-11-5-2-6-12-23)36(27)28-13-7-8-14-33(28)50/h1-15,17-19,21,29,31-32,35-36,50H,16,20H2/t29-,31+,32-,35-,36+,40-/m0/s1
InChIKeyPOYMREJOQDEWIK-KNZCNGMASA-N
XLogP8.46
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.68
LogP ≤ 58.46
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]-6-(2-hydroxy-5-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5076060
2-[3,5-bis(trifluoromethyl)phenyl]-6-(3-fluoro-4-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5139652
2-[3,5-bis(trifluoromethyl)phenyl]-6-(4-hydroxy-3-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3348617
(3aS,6R,6aS,10aR,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-(3-hydroxy-4-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6660882
2-[3,5-bis(trifluoromethyl)phenyl]-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3267703
[3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid
CID 6660301
2-(4-acetylphenyl)-6-(2-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4590601
6-(5-bromo-2-hydroxyphenyl)-2,6a,9-triphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5160437
2-(4-bromophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4063545
3-[6-(5-bromo-2-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]benzoic acid
CID 5086772
(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-fluoro-4-hydroxyphenyl)-2,6a,9-triphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6660955
2-(4-benzoylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5085279

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,10aR,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-(2-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The IUPAC name of (3aS,6R,6aS,10aR,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-(2-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6660274) is (3aS,6R,6aS,10aR,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-(2-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.
What is the SMILES notation for (3aS,6R,6aS,10aR,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-(2-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The canonical SMILES for (3aS,6R,6aS,10aR,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-(2-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is O=C1C(c2ccccc2)=CC(=O)[C@@]2(c3ccccc3)[C@@H](c3ccccc3O)C3=CC[C@@H]4C(=O)N(c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C(=O)[C@@H]4[C@@H]3C[C@@H]12.
What is the InChIKey of (3aS,6R,6aS,10aR,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-(2-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is POYMREJOQDEWIK-KNZCNGMASA-N. The full InChI is InChI=1S/C42H29F6NO5/c43-41(44,45)24-17-25(42(46,47)48)19-26(18-24)49-38(53)29-16-15-27-31(35(29)39(49)54)20-32-37(52)30(22-9-3-1-4-10-22)21-34(51)40(32,23-11-5-2-6-12-23)36(27)28-13-7-8-14-33(28)50/h1-15,17-19,21,29,31-32,35-36,50H,16,20H2/t29-,31+,32-,35-,36+,40-/m0/s1.
What are the key properties of (3aS,6R,6aS,10aR,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-(2-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
(3aS,6R,6aS,10aR,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-(2-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 741.68 g/mol, XLogP of 8.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS,10aR,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-(2-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6660274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).