5-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]sulfonyl-2-[4-[4-(3-methylpentan-3-yl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]isoindole-1,3-dione

C42H38F6N2O6S — CID 89232097

IUPAC5-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]sulfonyl-2-[4-[4-(3-methylpentan-3-yl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]isoindole-1,3-dione
SMILESCCC(C)(CC)c1ccc(-c2ccc(N3C(=O)c4ccc(S(=O)(=O)c5ccc6c(c5)C(=O)N(C(C)(CC)CC)C6=O)cc4C3=O)cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C42H38F6N2O6S/c1-7-39(5,8-2)23-11-15-27(33(19-23)41(43,44)45)28-16-12-24(20-34(28)42(46,47)48)49-35(51)29-17-13-25(21-31(29)36(49)52)57(55,56)26-14-18-30-32(22-26)38(54)50(37(30)53)40(6,9-3)10-4/h11-22H,7-10H2,1-6H3
InChIKeyXJWATUMQXGVNKZ-UHFFFAOYSA-N
MW812.83 g/mol
LogP10.28
Rot. Bonds10

About 5-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]sulfonyl-2-[4-[4-(3-methylpentan-3-yl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]isoindole-1,3-dione

5-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]sulfonyl-2-[4-[4-(3-methylpentan-3-yl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]isoindole-1,3-dione (PubChem CID 89232097) has the molecular formula C42H38F6N2O6S and a molecular weight of 812.83 g/mol. Its IUPAC name is 5-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]sulfonyl-2-[4-[4-(3-methylpentan-3-yl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]sulfonyl-2-[4-[4-(3-methylpentan-3-yl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]isoindole-1,3-dione
PubChem CID89232097
Molecular FormulaC42H38F6N2O6S
Molecular Weight812.83 g/mol
Exact Mass812.24
IUPAC Name5-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]sulfonyl-2-[4-[4-(3-methylpentan-3-yl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]isoindole-1,3-dione
SMILESCCC(C)(CC)c1ccc(-c2ccc(N3C(=O)c4ccc(S(=O)(=O)c5ccc6c(c5)C(=O)N(C(C)(CC)CC)C6=O)cc4C3=O)cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C42H38F6N2O6S/c1-7-39(5,8-2)23-11-15-27(33(19-23)41(43,44)45)28-16-12-24(20-34(28)42(46,47)48)49-35(51)29-17-13-25(21-31(29)36(49)52)57(55,56)26-14-18-30-32(22-26)38(54)50(37(30)53)40(6,9-3)10-4/h11-22H,7-10H2,1-6H3
InChIKeyXJWATUMQXGVNKZ-UHFFFAOYSA-N
XLogP10.28
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.83
LogP ≤ 510.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]sulfonyl-2-[4-[4-(3-methylpentan-3-yl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]sulfonyl-2-[4-[4-(3-methylpentan-3-yl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The IUPAC name of 5-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]sulfonyl-2-[4-[4-(3-methylpentan-3-yl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]isoindole-1,3-dione (CID 89232097) is 5-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]sulfonyl-2-[4-[4-(3-methylpentan-3-yl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 5-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]sulfonyl-2-[4-[4-(3-methylpentan-3-yl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 5-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]sulfonyl-2-[4-[4-(3-methylpentan-3-yl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]isoindole-1,3-dione is CCC(C)(CC)c1ccc(-c2ccc(N3C(=O)c4ccc(S(=O)(=O)c5ccc6c(c5)C(=O)N(C(C)(CC)CC)C6=O)cc4C3=O)cc2C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of 5-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]sulfonyl-2-[4-[4-(3-methylpentan-3-yl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The InChIKey is XJWATUMQXGVNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38F6N2O6S/c1-7-39(5,8-2)23-11-15-27(33(19-23)41(43,44)45)28-16-12-24(20-34(28)42(46,47)48)49-35(51)29-17-13-25(21-31(29)36(49)52)57(55,56)26-14-18-30-32(22-26)38(54)50(37(30)53)40(6,9-3)10-4/h11-22H,7-10H2,1-6H3.
What are the key properties of 5-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]sulfonyl-2-[4-[4-(3-methylpentan-3-yl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]isoindole-1,3-dione?
5-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]sulfonyl-2-[4-[4-(3-methylpentan-3-yl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]isoindole-1,3-dione has a molecular weight of 812.83 g/mol, XLogP of 10.28, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]sulfonyl-2-[4-[4-(3-methylpentan-3-yl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 89232097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).