bis(2,5-dimethylbenzene-1,4-dithiol);4,10-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone;1,2,3,4,5,6-hexamethylbenzene;bis(5-(3-hydroxy-4-methylphenyl)-2-methylphenol);2-methyl-5-(2-methyl-1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione;2-methyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)oxyisoindole-1,3-dione;2-methyl-4-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenol;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);1,2,4,5-tetramethylbenzene

C209H215F9N10O28S4 — CID 159614910

About bis(2,5-dimethylbenzene-1,4-dithiol);4,10-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone;1,2,3,4,5,6-hexamethylbenzene;bis(5-(3-hydroxy-4-methylphenyl)-2-methylphenol);2-methyl-5-(2-methyl-1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione;2-methyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)oxyisoindole-1,3-dione;2-methyl-4-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenol;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);1,2,4,5-tetramethylbenzene

bis(2,5-dimethylbenzene-1,4-dithiol);4,10-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone;1,2,3,4,5,6-hexamethylbenzene;bis(5-(3-hydroxy-4-methylphenyl)-2-methylphenol);2-methyl-5-(2-methyl-1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione;2-methyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)oxyisoindole-1,3-dione;2-methyl-4-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenol;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);1,2,4,5-tetramethylbenzene (PubChem CID 159614910) has the molecular formula C209H215F9N10O28S4 and a molecular weight of 3614.31 g/mol. Its IUPAC name is bis(2,5-dimethylbenzene-1,4-dithiol);4,10-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone;1,2,3,4,5,6-hexamethylbenzene;bis(5-(3-hydroxy-4-methylphenyl)-2-methylphenol);2-methyl-5-(2-methyl-1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione;2-methyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)oxyisoindole-1,3-dione;2-methyl-4-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenol;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);1,2,4,5-tetramethylbenzene.

Molecular Properties

• Compound Name: bis(2,5-dimethylbenzene-1,4-dithiol);4,10-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone;1,2,3,4,5,6-hexamethylbenzene;bis(5-(3-hydroxy-4-methylphenyl)-2-methylphenol);2-methyl-5-(2-methyl-1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione;2-methyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)oxyisoindole-1,3-dione;2-methyl-4-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenol;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);1,2,4,5-tetramethylbenzene
• PubChem CID: 159614910
• Molecular Formula: C209H215F9N10O28S4
• Molecular Weight: 3614.31 g/mol
• Exact Mass: 3611.44
• IUPAC Name: bis(2,5-dimethylbenzene-1,4-dithiol);4,10-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone;1,2,3,4,5,6-hexamethylbenzene;bis(5-(3-hydroxy-4-methylphenyl)-2-methylphenol);2-methyl-5-(2-methyl-1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione;2-methyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)oxyisoindole-1,3-dione;2-methyl-4-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenol;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);1,2,4,5-tetramethylbenzene
• SMILES: CN1C(=O)C2C3CCC(C2C1=O)C1C(=O)N(C)C(=O)C31.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(Oc3ccc4c(c3)C(=O)N(C)C4=O)cc2C1=O.Cc1c(C)c(C)c(C)c(C)c1C.Cc1cc(C(C)(c2ccc(O)c(C)c2)C(F)(F)F)ccc1O.Cc1cc(C)c(C)c(C)c1C.Cc1cc(C)c(C)c(C)c1C.Cc1cc(C)c(C)c(C)c1C.Cc1cc(C)c(C)cc1C.Cc1cc(S)c(C)cc1S.Cc1cc(S)c(C)cc1S.Cc1ccc(-c2ccc(C)c(O)c2)cc1O.Cc1ccc(-c2ccc(C)c(O)c2)cc1O
• InChI: InChI=1S/2C21H15F3N2O4.C19H12N2O5.C18H12N2O5.C17H17F3O2.C14H16N2O4.2C14H14O2.C12H18.3C11H16.C10H14.2C8H10S2/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;1-19-15(21)11-5-3-9(7-13(11)17(19)23)25-10-4-6-12-14(8-10)18(24)20(2)16(12)22;1-10-8-12(4-6-14(10)21)16(3,17(18,19)20)13-5-7-15(22)11(2)9-13;1-15-11(17)7-5-3-4-6(8(7)12(15)18)10-9(5)13(19)16(2)14(10)20;2*1-9-3-5-11(7-13(9)15)12-6-4-10(2)14(16)8-12;1-7-8(2)10(4)12(6)11(5)9(7)3;3*1-7-6-8(2)10(4)11(5)9(7)3;1-7-5-9(3)10(4)6-8(7)2;2*1-5-3-8(10)6(2)4-7(5)9/h2*4-9H,1-3H3;3-8H,1-2H3;3-8H,1-2H3;4-9,21-22H,1-3H3;5-10H,3-4H2,1-2H3;2*3-8,15-16H,1-2H3;1-6H3;3*6H,1-5H3;5-6H,1-4H3;2*3-4,9-10H,1-2H3
• InChIKey: MNDXSVCNNMYIAV-UHFFFAOYSA-N
• XLogP: 42.05
• TPSA: 521.48 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 32
• Rotatable Bonds: 12
• Heavy Atoms: 260
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3614.31
LogP ≤ 5	42.05
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2,5-dimethylbenzene-1,4-dithiol);4,10-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone;1,2,3,4,5,6-hexamethylbenzene;bis(5-(3-hydroxy-4-methylphenyl)-2-methylphenol);2-methyl-5-(2-methyl-1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione;2-methyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)oxyisoindole-1,3-dione;2-methyl-4-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenol;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);1,2,4,5-tetramethylbenzene?

The IUPAC name of bis(2,5-dimethylbenzene-1,4-dithiol);4,10-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone;1,2,3,4,5,6-hexamethylbenzene;bis(5-(3-hydroxy-4-methylphenyl)-2-methylphenol);2-methyl-5-(2-methyl-1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione;2-methyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)oxyisoindole-1,3-dione;2-methyl-4-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenol;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);1,2,4,5-tetramethylbenzene (CID 159614910) is bis(2,5-dimethylbenzene-1,4-dithiol);4,10-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone;1,2,3,4,5,6-hexamethylbenzene;bis(5-(3-hydroxy-4-methylphenyl)-2-methylphenol);2-methyl-5-(2-methyl-1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione;2-methyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)oxyisoindole-1,3-dione;2-methyl-4-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenol;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);1,2,4,5-tetramethylbenzene.

What is the SMILES notation for bis(2,5-dimethylbenzene-1,4-dithiol);4,10-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone;1,2,3,4,5,6-hexamethylbenzene;bis(5-(3-hydroxy-4-methylphenyl)-2-methylphenol);2-methyl-5-(2-methyl-1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione;2-methyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)oxyisoindole-1,3-dione;2-methyl-4-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenol;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);1,2,4,5-tetramethylbenzene?

The canonical SMILES for bis(2,5-dimethylbenzene-1,4-dithiol);4,10-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone;1,2,3,4,5,6-hexamethylbenzene;bis(5-(3-hydroxy-4-methylphenyl)-2-methylphenol);2-methyl-5-(2-methyl-1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione;2-methyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)oxyisoindole-1,3-dione;2-methyl-4-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenol;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);1,2,4,5-tetramethylbenzene is CN1C(=O)C2C3CCC(C2C1=O)C1C(=O)N(C)C(=O)C31.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(Oc3ccc4c(c3)C(=O)N(C)C4=O)cc2C1=O.Cc1c(C)c(C)c(C)c(C)c1C.Cc1cc(C(C)(c2ccc(O)c(C)c2)C(F)(F)F)ccc1O.Cc1cc(C)c(C)c(C)c1C.Cc1cc(C)c(C)c(C)c1C.Cc1cc(C)c(C)c(C)c1C.Cc1cc(C)c(C)cc1C.Cc1cc(S)c(C)cc1S.Cc1cc(S)c(C)cc1S.Cc1ccc(-c2ccc(C)c(O)c2)cc1O.Cc1ccc(-c2ccc(C)c(O)c2)cc1O.

What is the InChIKey of bis(2,5-dimethylbenzene-1,4-dithiol);4,10-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone;1,2,3,4,5,6-hexamethylbenzene;bis(5-(3-hydroxy-4-methylphenyl)-2-methylphenol);2-methyl-5-(2-methyl-1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione;2-methyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)oxyisoindole-1,3-dione;2-methyl-4-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenol;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);1,2,4,5-tetramethylbenzene?

The InChIKey is MNDXSVCNNMYIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H15F3N2O4.C19H12N2O5.C18H12N2O5.C17H17F3O2.C14H16N2O4.2C14H14O2.C12H18.3C11H16.C10H14.2C8H10S2/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;1-19-15(21)11-5-3-9(7-13(11)17(19)23)25-10-4-6-12-14(8-10)18(24)20(2)16(12)22;1-10-8-12(4-6-14(10)21)16(3,17(18,19)20)13-5-7-15(22)11(2)9-13;1-15-11(17)7-5-3-4-6(8(7)12(15)18)10-9(5)13(19)16(2)14(10)20;2*1-9-3-5-11(7-13(9)15)12-6-4-10(2)14(16)8-12;1-7-8(2)10(4)12(6)11(5)9(7)3;3*1-7-6-8(2)10(4)11(5)9(7)3;1-7-5-9(3)10(4)6-8(7)2;2*1-5-3-8(10)6(2)4-7(5)9/h2*4-9H,1-3H3;3-8H,1-2H3;3-8H,1-2H3;4-9,21-22H,1-3H3;5-10H,3-4H2,1-2H3;2*3-8,15-16H,1-2H3;1-6H3;3*6H,1-5H3;5-6H,1-4H3;2*3-4,9-10H,1-2H3.

What are the key properties of bis(2,5-dimethylbenzene-1,4-dithiol);4,10-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone;1,2,3,4,5,6-hexamethylbenzene;bis(5-(3-hydroxy-4-methylphenyl)-2-methylphenol);2-methyl-5-(2-methyl-1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione;2-methyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)oxyisoindole-1,3-dione;2-methyl-4-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenol;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);1,2,4,5-tetramethylbenzene?

bis(2,5-dimethylbenzene-1,4-dithiol);4,10-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone;1,2,3,4,5,6-hexamethylbenzene;bis(5-(3-hydroxy-4-methylphenyl)-2-methylphenol);2-methyl-5-(2-methyl-1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione;2-methyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)oxyisoindole-1,3-dione;2-methyl-4-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenol;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);1,2,4,5-tetramethylbenzene has a molecular weight of 3614.31 g/mol, XLogP of 42.05, 12 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2,5-dimethylbenzene-1,4-dithiol);4,10-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone;1,2,3,4,5,6-hexamethylbenzene;bis(5-(3-hydroxy-4-methylphenyl)-2-methylphenol);2-methyl-5-(2-methyl-1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione;2-methyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)oxyisoindole-1,3-dione;2-methyl-4-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenol;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);1,2,4,5-tetramethylbenzene is sourced from PubChem (CID 159614910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).