5-[2-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C61H41F9N4O8 — CID 161388097

About 5-[2-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

5-[2-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 161388097) has the molecular formula C61H41F9N4O8 and a molecular weight of 1129.00 g/mol. Its IUPAC name is 5-[2-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

• Compound Name: 5-[2-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
• PubChem CID: 161388097
• Molecular Formula: C61H41F9N4O8
• Molecular Weight: 1129.00 g/mol
• Exact Mass: 1128.28
• IUPAC Name: 5-[2-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
• SMILES: Cc1ccc(-c2ccc(-n3c(=O)c4cc5c(=O)n(C)c(=O)c5cc4c3=O)cc2C(F)(F)F)c(C)c1.Cc1ccc(-c2ccc(N3C(=O)c4ccc(C(C)(c5ccc6c(c5)C(=O)N(C)C6=O)C(F)(F)F)cc4C3=O)cc2C(F)(F)F)c(C)c1
• InChI: InChI=1S/C35H24F6N2O4.C26H17F3N2O4/c1-17-5-9-22(18(2)13-17)23-12-8-21(16-28(23)34(36,37)38)43-31(46)25-11-7-20(15-27(25)32(43)47)33(3,35(39,40)41)19-6-10-24-26(14-19)30(45)42(4)29(24)44;1-12-4-6-15(13(2)8-12)16-7-5-14(9-21(16)26(27,28)29)31-24(34)19-10-17-18(11-20(19)25(31)35)23(33)30(3)22(17)32/h5-16H,1-4H3;4-11H,1-3H3
• InChIKey: VSPSYOGABURVIH-UHFFFAOYSA-N
• XLogP: 11.63
• TPSA: 152.90 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1129.00
LogP ≤ 5	11.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?

The IUPAC name of 5-[2-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 161388097) is 5-[2-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

What is the SMILES notation for 5-[2-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?

The canonical SMILES for 5-[2-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is Cc1ccc(-c2ccc(-n3c(=O)c4cc5c(=O)n(C)c(=O)c5cc4c3=O)cc2C(F)(F)F)c(C)c1.Cc1ccc(-c2ccc(N3C(=O)c4ccc(C(C)(c5ccc6c(c5)C(=O)N(C)C6=O)C(F)(F)F)cc4C3=O)cc2C(F)(F)F)c(C)c1.

What is the InChIKey of 5-[2-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?

The InChIKey is VSPSYOGABURVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24F6N2O4.C26H17F3N2O4/c1-17-5-9-22(18(2)13-17)23-12-8-21(16-28(23)34(36,37)38)43-31(46)25-11-7-20(15-27(25)32(43)47)33(3,35(39,40)41)19-6-10-24-26(14-19)30(45)42(4)29(24)44;1-12-4-6-15(13(2)8-12)16-7-5-14(9-21(16)26(27,28)29)31-24(34)19-10-17-18(11-20(19)25(31)35)23(33)30(3)22(17)32/h5-16H,1-4H3;4-11H,1-3H3.

What are the key properties of 5-[2-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?

5-[2-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 1129.00 g/mol, XLogP of 11.63, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 161388097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).