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

C45H33F6N3O5 — CID 5210178

IUPAC2-[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
SMILESCc1ccc(NN2C(=O)C3CC4C(=CCC5C(=O)N(c6cc(C(F)(F)F)cc(C(F)(F)F)c6)C(=O)C54)C(c4ccc(O)c5ccccc45)C3(c3ccccc3)C2=O)cc1
InChIInChI=1S/C45H33F6N3O5/c1-23-11-13-27(14-12-23)52-54-40(57)35-22-34-32(15-16-33-37(34)41(58)53(39(33)56)28-20-25(44(46,47)48)19-26(21-28)45(49,50)51)38(43(35,42(54)59)24-7-3-2-4-8-24)31-17-18-36(55)30-10-6-5-9-29(30)31/h2-15,17-21,33-35,37-38,52,55H,16,22H2,1H3
InChIKeyJPMBDJPPZYQNDN-UHFFFAOYSA-N
MW809.76 g/mol
LogP9.08
Rot. Bonds5

About 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

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 (PubChem CID 5210178) has the molecular formula C45H33F6N3O5 and a molecular weight of 809.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID5210178
Molecular FormulaC45H33F6N3O5
Molecular Weight809.76 g/mol
Exact Mass809.23
IUPAC Name2-[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
SMILESCc1ccc(NN2C(=O)C3CC4C(=CCC5C(=O)N(c6cc(C(F)(F)F)cc(C(F)(F)F)c6)C(=O)C54)C(c4ccc(O)c5ccccc45)C3(c3ccccc3)C2=O)cc1
InChIInChI=1S/C45H33F6N3O5/c1-23-11-13-27(14-12-23)52-54-40(57)35-22-34-32(15-16-33-37(34)41(58)53(39(33)56)28-20-25(44(46,47)48)19-26(21-28)45(49,50)51)38(43(35,42(54)59)24-7-3-2-4-8-24)31-17-18-36(55)30-10-6-5-9-29(30)31/h2-15,17-21,33-35,37-38,52,55H,16,22H2,1H3
InChIKeyJPMBDJPPZYQNDN-UHFFFAOYSA-N
XLogP9.08
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.76
LogP ≤ 59.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-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 6654047
(3aS,6R,6aS,9aR,10aS,10bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-(3-hydroxy-4-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6652370
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
2-[3,5-bis(trifluoromethyl)phenyl]-6-(5-chloro-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5008640
(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-2-(4-iodophenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651616
[3-[6-(1-hydroxynaphthalen-2-yl)-8-(4-methylanilino)-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 5053687
4-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(1-hydroxynaphthalen-2-yl)-8-(4-methylanilino)-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 6653995
2-(4-anilinophenyl)-6-(5-chloro-2-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5010011
4-[6-(4-hydroxynaphthalen-1-yl)-8-(4-methylanilino)-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 5149786
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-6-(5-chloro-2-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651691
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-benzoylphenyl)-6-(2-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651167
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6-(4-hydroxy-3-methylphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6652693

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(NN2C(=O)C3CC4C(=CCC5C(=O)N(c6cc(C(F)(F)F)cc(C(F)(F)F)c6)C(=O)C54)C(c4ccc(O)c5ccccc45)C3(c3ccccc3)C2=O)cc1.
What is the InChIKey of 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?
The InChIKey is JPMBDJPPZYQNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33F6N3O5/c1-23-11-13-27(14-12-23)52-54-40(57)35-22-34-32(15-16-33-37(34)41(58)53(39(33)56)28-20-25(44(46,47)48)19-26(21-28)45(49,50)51)38(43(35,42(54)59)24-7-3-2-4-8-24)31-17-18-36(55)30-10-6-5-9-29(30)31/h2-15,17-21,33-35,37-38,52,55H,16,22H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 809.76 g/mol, XLogP of 9.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5210178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).