5-[2-(2-butyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-(2-butyl-1,3-dioxoisoindol-5-yl)-2-methylisoindole-1,3-dione;2-butyl-6-methyl-4,8-bis(trifluoromethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C62H48F12N6O12 — CID 91267549

About 5-[2-(2-butyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-(2-butyl-1,3-dioxoisoindol-5-yl)-2-methylisoindole-1,3-dione;2-butyl-6-methyl-4,8-bis(trifluoromethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

5-[2-(2-butyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-(2-butyl-1,3-dioxoisoindol-5-yl)-2-methylisoindole-1,3-dione;2-butyl-6-methyl-4,8-bis(trifluoromethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 91267549) has the molecular formula C62H48F12N6O12 and a molecular weight of 1297.07 g/mol. Its IUPAC name is 5-[2-(2-butyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-(2-butyl-1,3-dioxoisoindol-5-yl)-2-methylisoindole-1,3-dione;2-butyl-6-methyl-4,8-bis(trifluoromethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

• Compound Name: 5-[2-(2-butyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-(2-butyl-1,3-dioxoisoindol-5-yl)-2-methylisoindole-1,3-dione;2-butyl-6-methyl-4,8-bis(trifluoromethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
• PubChem CID: 91267549
• Molecular Formula: C62H48F12N6O12
• Molecular Weight: 1297.07 g/mol
• Exact Mass: 1296.31
• IUPAC Name: 5-[2-(2-butyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-(2-butyl-1,3-dioxoisoindol-5-yl)-2-methylisoindole-1,3-dione;2-butyl-6-methyl-4,8-bis(trifluoromethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
• SMILES: CCCCN1C(=O)c2ccc(-c3ccc4c(c3)C(=O)N(C)C4=O)cc2C1=O.CCCCN1C(=O)c2ccc(C(c3ccc4c(c3)C(=O)N(C)C4=O)(C(F)(F)F)C(F)(F)F)cc2C1=O.CCCCn1c(=O)c2c(C(F)(F)F)c3c(=O)n(C)c(=O)c3c(C(F)(F)F)c2c1=O
• InChI: InChI=1S/C24H18F6N2O4.C21H18N2O4.C17H12F6N2O4/c1-3-4-9-32-20(35)15-8-6-13(11-17(15)21(32)36)22(23(25,26)27,24(28,29)30)12-5-7-14-16(10-12)19(34)31(2)18(14)33;1-3-4-9-23-20(26)15-8-6-13(11-17(15)21(23)27)12-5-7-14-16(10-12)19(25)22(2)18(14)24;1-3-4-5-25-14(28)8-9(15(25)29)11(17(21,22)23)7-6(10(8)16(18,19)20)12(26)24(2)13(7)27/h5-8,10-11H,3-4,9H2,1-2H3;5-8,10-11H,3-4,9H2,1-2H3;3-5H2,1-2H3
• InChIKey: IEIVDZAQHRYONS-UHFFFAOYSA-N
• XLogP: 9.98
• TPSA: 227.66 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1297.07
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-butyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-(2-butyl-1,3-dioxoisoindol-5-yl)-2-methylisoindole-1,3-dione;2-butyl-6-methyl-4,8-bis(trifluoromethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?

The IUPAC name of 5-[2-(2-butyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-(2-butyl-1,3-dioxoisoindol-5-yl)-2-methylisoindole-1,3-dione;2-butyl-6-methyl-4,8-bis(trifluoromethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 91267549) is 5-[2-(2-butyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-(2-butyl-1,3-dioxoisoindol-5-yl)-2-methylisoindole-1,3-dione;2-butyl-6-methyl-4,8-bis(trifluoromethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

What is the SMILES notation for 5-[2-(2-butyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-(2-butyl-1,3-dioxoisoindol-5-yl)-2-methylisoindole-1,3-dione;2-butyl-6-methyl-4,8-bis(trifluoromethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?

The canonical SMILES for 5-[2-(2-butyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-(2-butyl-1,3-dioxoisoindol-5-yl)-2-methylisoindole-1,3-dione;2-butyl-6-methyl-4,8-bis(trifluoromethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is CCCCN1C(=O)c2ccc(-c3ccc4c(c3)C(=O)N(C)C4=O)cc2C1=O.CCCCN1C(=O)c2ccc(C(c3ccc4c(c3)C(=O)N(C)C4=O)(C(F)(F)F)C(F)(F)F)cc2C1=O.CCCCn1c(=O)c2c(C(F)(F)F)c3c(=O)n(C)c(=O)c3c(C(F)(F)F)c2c1=O.

What is the InChIKey of 5-[2-(2-butyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-(2-butyl-1,3-dioxoisoindol-5-yl)-2-methylisoindole-1,3-dione;2-butyl-6-methyl-4,8-bis(trifluoromethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?

The InChIKey is IEIVDZAQHRYONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F6N2O4.C21H18N2O4.C17H12F6N2O4/c1-3-4-9-32-20(35)15-8-6-13(11-17(15)21(32)36)22(23(25,26)27,24(28,29)30)12-5-7-14-16(10-12)19(34)31(2)18(14)33;1-3-4-9-23-20(26)15-8-6-13(11-17(15)21(23)27)12-5-7-14-16(10-12)19(25)22(2)18(14)24;1-3-4-5-25-14(28)8-9(15(25)29)11(17(21,22)23)7-6(10(8)16(18,19)20)12(26)24(2)13(7)27/h5-8,10-11H,3-4,9H2,1-2H3;5-8,10-11H,3-4,9H2,1-2H3;3-5H2,1-2H3.

What are the key properties of 5-[2-(2-butyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-(2-butyl-1,3-dioxoisoindol-5-yl)-2-methylisoindole-1,3-dione;2-butyl-6-methyl-4,8-bis(trifluoromethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?

5-[2-(2-butyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-(2-butyl-1,3-dioxoisoindol-5-yl)-2-methylisoindole-1,3-dione;2-butyl-6-methyl-4,8-bis(trifluoromethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 1297.07 g/mol, XLogP of 9.98, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(2-butyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-(2-butyl-1,3-dioxoisoindol-5-yl)-2-methylisoindole-1,3-dione;2-butyl-6-methyl-4,8-bis(trifluoromethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 91267549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).