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

C44H29ClF6N2O5 — CID 5046326

IUPAC2-[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
SMILESO=C1C2CC=C3C(CC4C(=O)N(c5cccc(Cl)c5)C(=O)C4(c4ccccc4)C3c3ccc(O)c4ccccc34)C2C(=O)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C44H29ClF6N2O5/c45-25-9-6-10-26(20-25)53-39(56)34-21-33-31(13-14-32-36(33)40(57)52(38(32)55)27-18-23(43(46,47)48)17-24(19-27)44(49,50)51)37(42(34,41(53)58)22-7-2-1-3-8-22)30-15-16-35(54)29-12-5-4-11-28(29)30/h1-13,15-20,32-34,36-37,54H,14,21H2
InChIKeyPOHAZIPIYYOGEN-UHFFFAOYSA-N
MW815.17 g/mol
LogP9.60
Rot. Bonds4

About 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

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 (PubChem CID 5046326) has the molecular formula C44H29ClF6N2O5 and a molecular weight of 815.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID5046326
Molecular FormulaC44H29ClF6N2O5
Molecular Weight815.17 g/mol
Exact Mass814.17
IUPAC Name2-[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
SMILESO=C1C2CC=C3C(CC4C(=O)N(c5cccc(Cl)c5)C(=O)C4(c4ccccc4)C3c3ccc(O)c4ccccc34)C2C(=O)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C44H29ClF6N2O5/c45-25-9-6-10-26(20-25)53-39(56)34-21-33-31(13-14-32-36(33)40(57)52(38(32)55)27-18-23(43(46,47)48)17-24(19-27)44(49,50)51)37(42(34,41(53)58)22-7-2-1-3-8-22)30-15-16-35(54)29-12-5-4-11-28(29)30/h1-13,15-20,32-34,36-37,54H,14,21H2
InChIKeyPOHAZIPIYYOGEN-UHFFFAOYSA-N
XLogP9.60
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.17
LogP ≤ 59.60
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-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
3-[8-(3-chlorophenyl)-6-(4-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid
CID 4524340
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
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-(4-hydroxynaphthalen-1-yl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5210178
(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
(3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(1,3-benzoxazol-2-yl)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 6654090
8-(3-chlorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-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 4053453
(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
8-(3-chlorophenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-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 4278703
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1C2CC=C3C(CC4C(=O)N(c5cccc(Cl)c5)C(=O)C4(c4ccccc4)C3c3ccc(O)c4ccccc34)C2C(=O)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 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?
The InChIKey is POHAZIPIYYOGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29ClF6N2O5/c45-25-9-6-10-26(20-25)53-39(56)34-21-33-31(13-14-32-36(33)40(57)52(38(32)55)27-18-23(43(46,47)48)17-24(19-27)44(49,50)51)37(42(34,41(53)58)22-7-2-1-3-8-22)30-15-16-35(54)29-12-5-4-11-28(29)30/h1-13,15-20,32-34,36-37,54H,14,21H2.
What are the key properties of 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?
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 has a molecular weight of 815.17 g/mol, XLogP of 9.60, 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-hydroxynaphthalen-1-yl)-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 5046326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).