3,5-dimethylbenzoic acid;2,4-dimethylphenol;2-methyl-5-(2-methyl-1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione;bis(2-methyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylisoindole-1,3-dione);bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);tris(1,2,3,4,5-pentamethylbenzene);1,2,3-trimethyl-5-[(3,4,5-trimethylphenyl)methyl]benzene

C166H158F6N10O28S2 — CID 162126934

About 3,5-dimethylbenzoic acid;2,4-dimethylphenol;2-methyl-5-(2-methyl-1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione;bis(2-methyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylisoindole-1,3-dione);bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);tris(1,2,3,4,5-pentamethylbenzene);1,2,3-trimethyl-5-[(3,4,5-trimethylphenyl)methyl]benzene

3,5-dimethylbenzoic acid;2,4-dimethylphenol;2-methyl-5-(2-methyl-1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione;bis(2-methyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylisoindole-1,3-dione);bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);tris(1,2,3,4,5-pentamethylbenzene);1,2,3-trimethyl-5-[(3,4,5-trimethylphenyl)methyl]benzene (PubChem CID 162126934) has the molecular formula C166H158F6N10O28S2 and a molecular weight of 2919.25 g/mol. Its IUPAC name is 3,5-dimethylbenzoic acid;2,4-dimethylphenol;2-methyl-5-(2-methyl-1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione;bis(2-methyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylisoindole-1,3-dione);bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);tris(1,2,3,4,5-pentamethylbenzene);1,2,3-trimethyl-5-[(3,4,5-trimethylphenyl)methyl]benzene.

Molecular Properties

• Compound Name: 3,5-dimethylbenzoic acid;2,4-dimethylphenol;2-methyl-5-(2-methyl-1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione;bis(2-methyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylisoindole-1,3-dione);bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);tris(1,2,3,4,5-pentamethylbenzene);1,2,3-trimethyl-5-[(3,4,5-trimethylphenyl)methyl]benzene
• PubChem CID: 162126934
• Molecular Formula: C166H158F6N10O28S2
• Molecular Weight: 2919.25 g/mol
• Exact Mass: 2917.06
• IUPAC Name: 3,5-dimethylbenzoic acid;2,4-dimethylphenol;2-methyl-5-(2-methyl-1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione;bis(2-methyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylisoindole-1,3-dione);bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);tris(1,2,3,4,5-pentamethylbenzene);1,2,3-trimethyl-5-[(3,4,5-trimethylphenyl)methyl]benzene
• SMILES: CN1C(=O)c2ccc(C(=O)c3ccc4c(c3)C(=O)N(C)C4=O)cc2C1=O.CN1C(=O)c2ccc(C(C)(c3ccc4c(c3)C(=O)N(C)C4=O)C(F)(F)F)cc2C1=O.CN1C(=O)c2ccc(C(C)(c3ccc4c(c3)C(=O)N(C)C4=O)C(F)(F)F)cc2C1=O.CN1C(=O)c2ccc(S(=O)(=O)c3ccc4c(c3)C(=O)N(C)C4=O)cc2C1=O.CN1C(=O)c2ccc(S(=O)(=O)c3ccc4c(c3)C(=O)N(C)C4=O)cc2C1=O.Cc1cc(C)c(C)c(C)c1C.Cc1cc(C)c(C)c(C)c1C.Cc1cc(C)c(C)c(C)c1C.Cc1cc(C)cc(C(=O)O)c1.Cc1cc(Cc2cc(C)c(C)c(C)c2)cc(C)c1C.Cc1ccc(O)c(C)c1
• InChI: InChI=1S/2C21H15F3N2O4.C19H12N2O5.C19H24.2C18H12N2O6S.3C11H16.C9H10O2.C8H10O/c2*1-20(21(22,23)24,10-4-6-12-14(8-10)18(29)25(2)16(12)27)11-5-7-13-15(9-11)19(30)26(3)17(13)28;1-20-16(23)11-5-3-9(7-13(11)18(20)25)15(22)10-4-6-12-14(8-10)19(26)21(2)17(12)24;1-12-7-18(8-13(2)16(12)5)11-19-9-14(3)17(6)15(4)10-19;2*1-19-15(21)11-5-3-9(7-13(11)17(19)23)27(25,26)10-4-6-12-14(8-10)18(24)20(2)16(12)22;3*1-7-6-8(2)10(4)11(5)9(7)3;1-6-3-7(2)5-8(4-6)9(10)11;1-6-3-4-8(9)7(2)5-6/h2*4-9H,1-3H3;3-8H,1-2H3;7-10H,11H2,1-6H3;2*3-8H,1-2H3;3*6H,1-5H3;3-5H,1-2H3,(H,10,11);3-5,9H,1-2H3
• InChIKey: ZIDSFPSQIAHTEL-UHFFFAOYSA-N
• XLogP: 28.15
• TPSA: 516.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 27
• Rotatable Bonds: 13
• Heavy Atoms: 212
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2919.25
LogP ≤ 5	28.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethylbenzoic acid;2,4-dimethylphenol;2-methyl-5-(2-methyl-1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione;bis(2-methyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylisoindole-1,3-dione);bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);tris(1,2,3,4,5-pentamethylbenzene);1,2,3-trimethyl-5-[(3,4,5-trimethylphenyl)methyl]benzene?

The IUPAC name of 3,5-dimethylbenzoic acid;2,4-dimethylphenol;2-methyl-5-(2-methyl-1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione;bis(2-methyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylisoindole-1,3-dione);bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);tris(1,2,3,4,5-pentamethylbenzene);1,2,3-trimethyl-5-[(3,4,5-trimethylphenyl)methyl]benzene (CID 162126934) is 3,5-dimethylbenzoic acid;2,4-dimethylphenol;2-methyl-5-(2-methyl-1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione;bis(2-methyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylisoindole-1,3-dione);bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);tris(1,2,3,4,5-pentamethylbenzene);1,2,3-trimethyl-5-[(3,4,5-trimethylphenyl)methyl]benzene.

What is the SMILES notation for 3,5-dimethylbenzoic acid;2,4-dimethylphenol;2-methyl-5-(2-methyl-1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione;bis(2-methyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylisoindole-1,3-dione);bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);tris(1,2,3,4,5-pentamethylbenzene);1,2,3-trimethyl-5-[(3,4,5-trimethylphenyl)methyl]benzene?

The canonical SMILES for 3,5-dimethylbenzoic acid;2,4-dimethylphenol;2-methyl-5-(2-methyl-1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione;bis(2-methyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylisoindole-1,3-dione);bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);tris(1,2,3,4,5-pentamethylbenzene);1,2,3-trimethyl-5-[(3,4,5-trimethylphenyl)methyl]benzene is CN1C(=O)c2ccc(C(=O)c3ccc4c(c3)C(=O)N(C)C4=O)cc2C1=O.CN1C(=O)c2ccc(C(C)(c3ccc4c(c3)C(=O)N(C)C4=O)C(F)(F)F)cc2C1=O.CN1C(=O)c2ccc(C(C)(c3ccc4c(c3)C(=O)N(C)C4=O)C(F)(F)F)cc2C1=O.CN1C(=O)c2ccc(S(=O)(=O)c3ccc4c(c3)C(=O)N(C)C4=O)cc2C1=O.CN1C(=O)c2ccc(S(=O)(=O)c3ccc4c(c3)C(=O)N(C)C4=O)cc2C1=O.Cc1cc(C)c(C)c(C)c1C.Cc1cc(C)c(C)c(C)c1C.Cc1cc(C)c(C)c(C)c1C.Cc1cc(C)cc(C(=O)O)c1.Cc1cc(Cc2cc(C)c(C)c(C)c2)cc(C)c1C.Cc1ccc(O)c(C)c1.

What is the InChIKey of 3,5-dimethylbenzoic acid;2,4-dimethylphenol;2-methyl-5-(2-methyl-1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione;bis(2-methyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylisoindole-1,3-dione);bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);tris(1,2,3,4,5-pentamethylbenzene);1,2,3-trimethyl-5-[(3,4,5-trimethylphenyl)methyl]benzene?

The InChIKey is ZIDSFPSQIAHTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H15F3N2O4.C19H12N2O5.C19H24.2C18H12N2O6S.3C11H16.C9H10O2.C8H10O/c2*1-20(21(22,23)24,10-4-6-12-14(8-10)18(29)25(2)16(12)27)11-5-7-13-15(9-11)19(30)26(3)17(13)28;1-20-16(23)11-5-3-9(7-13(11)18(20)25)15(22)10-4-6-12-14(8-10)19(26)21(2)17(12)24;1-12-7-18(8-13(2)16(12)5)11-19-9-14(3)17(6)15(4)10-19;2*1-19-15(21)11-5-3-9(7-13(11)17(19)23)27(25,26)10-4-6-12-14(8-10)18(24)20(2)16(12)22;3*1-7-6-8(2)10(4)11(5)9(7)3;1-6-3-7(2)5-8(4-6)9(10)11;1-6-3-4-8(9)7(2)5-6/h2*4-9H,1-3H3;3-8H,1-2H3;7-10H,11H2,1-6H3;2*3-8H,1-2H3;3*6H,1-5H3;3-5H,1-2H3,(H,10,11);3-5,9H,1-2H3.

What are the key properties of 3,5-dimethylbenzoic acid;2,4-dimethylphenol;2-methyl-5-(2-methyl-1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione;bis(2-methyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylisoindole-1,3-dione);bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);tris(1,2,3,4,5-pentamethylbenzene);1,2,3-trimethyl-5-[(3,4,5-trimethylphenyl)methyl]benzene?

3,5-dimethylbenzoic acid;2,4-dimethylphenol;2-methyl-5-(2-methyl-1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione;bis(2-methyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylisoindole-1,3-dione);bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);tris(1,2,3,4,5-pentamethylbenzene);1,2,3-trimethyl-5-[(3,4,5-trimethylphenyl)methyl]benzene has a molecular weight of 2919.25 g/mol, XLogP of 28.15, 13 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethylbenzoic acid;2,4-dimethylphenol;2-methyl-5-(2-methyl-1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione;bis(2-methyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylisoindole-1,3-dione);bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);tris(1,2,3,4,5-pentamethylbenzene);1,2,3-trimethyl-5-[(3,4,5-trimethylphenyl)methyl]benzene is sourced from PubChem (CID 162126934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).