bis(2,5-dimethylbenzene-1,4-dithiol);5-(3-hydroxy-4-methylphenyl)-2-methylphenol;2-methyl-5-(2-methyl-1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione;2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione;bis(1,2,3,4,5-pentamethylbenzene)

C92H93F3N4O11S4 — CID 157164866

IUPACbis(2,5-dimethylbenzene-1,4-dithiol);5-(3-hydroxy-4-methylphenyl)-2-methylphenol;2-methyl-5-(2-methyl-1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione;2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione;bis(1,2,3,4,5-pentamethylbenzene)
SMILESCN1C(=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.Cc1cc(C)c(C)c(C)c1C.Cc1cc(C)c(C)c(C)c1C.Cc1cc(S)c(C)cc1S.Cc1cc(S)c(C)cc1S.Cc1ccc(-c2ccc(C)c(O)c2)cc1O
InChIInChI=1S/C21H15F3N2O4.C19H12N2O5.C14H14O2.2C11H16.2C8H10S2/c1-20(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;1-9-3-5-11(7-13(9)15)12-6-4-10(2)14(16)8-12;2*1-7-6-8(2)10(4)11(5)9(7)3;2*1-5-3-8(10)6(2)4-7(5)9/h4-9H,1-3H3;3-8H,1-2H3;3-8,15-16H,1-2H3;2*6H,1-5H3;2*3-4,9-10H,1-2H3
InChIKeyAMUDYRDFVGNDHT-UHFFFAOYSA-N
MW1616.03 g/mol
LogP19.98
Rot. Bonds5

About bis(2,5-dimethylbenzene-1,4-dithiol);5-(3-hydroxy-4-methylphenyl)-2-methylphenol;2-methyl-5-(2-methyl-1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione;2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione;bis(1,2,3,4,5-pentamethylbenzene)

bis(2,5-dimethylbenzene-1,4-dithiol);5-(3-hydroxy-4-methylphenyl)-2-methylphenol;2-methyl-5-(2-methyl-1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione;2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione;bis(1,2,3,4,5-pentamethylbenzene) (PubChem CID 157164866) has the molecular formula C92H93F3N4O11S4 and a molecular weight of 1616.03 g/mol. Its IUPAC name is bis(2,5-dimethylbenzene-1,4-dithiol);5-(3-hydroxy-4-methylphenyl)-2-methylphenol;2-methyl-5-(2-methyl-1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione;2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione;bis(1,2,3,4,5-pentamethylbenzene).

Molecular Properties

Compound Namebis(2,5-dimethylbenzene-1,4-dithiol);5-(3-hydroxy-4-methylphenyl)-2-methylphenol;2-methyl-5-(2-methyl-1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione;2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione;bis(1,2,3,4,5-pentamethylbenzene)
PubChem CID157164866
Molecular FormulaC92H93F3N4O11S4
Molecular Weight1616.03 g/mol
Exact Mass1614.57
IUPAC Namebis(2,5-dimethylbenzene-1,4-dithiol);5-(3-hydroxy-4-methylphenyl)-2-methylphenol;2-methyl-5-(2-methyl-1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione;2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione;bis(1,2,3,4,5-pentamethylbenzene)
SMILESCN1C(=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.Cc1cc(C)c(C)c(C)c1C.Cc1cc(C)c(C)c(C)c1C.Cc1cc(S)c(C)cc1S.Cc1cc(S)c(C)cc1S.Cc1ccc(-c2ccc(C)c(O)c2)cc1O
InChIInChI=1S/C21H15F3N2O4.C19H12N2O5.C14H14O2.2C11H16.2C8H10S2/c1-20(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;1-9-3-5-11(7-13(9)15)12-6-4-10(2)14(16)8-12;2*1-7-6-8(2)10(4)11(5)9(7)3;2*1-5-3-8(10)6(2)4-7(5)9/h4-9H,1-3H3;3-8H,1-2H3;3-8,15-16H,1-2H3;2*6H,1-5H3;2*3-4,9-10H,1-2H3
InChIKeyAMUDYRDFVGNDHT-UHFFFAOYSA-N
XLogP19.98
TPSA207.05 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001616.03
LogP ≤ 519.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze bis(2,5-dimethylbenzene-1,4-dithiol);5-(3-hydroxy-4-methylphenyl)-2-methylphenol;2-methyl-5-(2-methyl-1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione;2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione;bis(1,2,3,4,5-pentamethylbenzene) with MolForge

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Related Compounds

Bis(2,5-dimethylbenzene-1,4-dithiol);bis(5-(3-hydroxy-4-methylphenyl)-2-methylphenol);2-methyl-5-(2-methyl-1,3-dioxoisoindole-5-carbonyl)isoindole-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);1,2,4,5-tetramethylbenzene
CID 159399802
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

Frequently Asked Questions

What is the IUPAC name of bis(2,5-dimethylbenzene-1,4-dithiol);5-(3-hydroxy-4-methylphenyl)-2-methylphenol;2-methyl-5-(2-methyl-1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione;2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione;bis(1,2,3,4,5-pentamethylbenzene)?
The IUPAC name of bis(2,5-dimethylbenzene-1,4-dithiol);5-(3-hydroxy-4-methylphenyl)-2-methylphenol;2-methyl-5-(2-methyl-1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione;2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione;bis(1,2,3,4,5-pentamethylbenzene) (CID 157164866) is bis(2,5-dimethylbenzene-1,4-dithiol);5-(3-hydroxy-4-methylphenyl)-2-methylphenol;2-methyl-5-(2-methyl-1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione;2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione;bis(1,2,3,4,5-pentamethylbenzene).
What is the SMILES notation for bis(2,5-dimethylbenzene-1,4-dithiol);5-(3-hydroxy-4-methylphenyl)-2-methylphenol;2-methyl-5-(2-methyl-1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione;2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione;bis(1,2,3,4,5-pentamethylbenzene)?
The canonical SMILES for bis(2,5-dimethylbenzene-1,4-dithiol);5-(3-hydroxy-4-methylphenyl)-2-methylphenol;2-methyl-5-(2-methyl-1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione;2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione;bis(1,2,3,4,5-pentamethylbenzene) 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.Cc1cc(C)c(C)c(C)c1C.Cc1cc(C)c(C)c(C)c1C.Cc1cc(S)c(C)cc1S.Cc1cc(S)c(C)cc1S.Cc1ccc(-c2ccc(C)c(O)c2)cc1O.
What is the InChIKey of bis(2,5-dimethylbenzene-1,4-dithiol);5-(3-hydroxy-4-methylphenyl)-2-methylphenol;2-methyl-5-(2-methyl-1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione;2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione;bis(1,2,3,4,5-pentamethylbenzene)?
The InChIKey is AMUDYRDFVGNDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O4.C19H12N2O5.C14H14O2.2C11H16.2C8H10S2/c1-20(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;1-9-3-5-11(7-13(9)15)12-6-4-10(2)14(16)8-12;2*1-7-6-8(2)10(4)11(5)9(7)3;2*1-5-3-8(10)6(2)4-7(5)9/h4-9H,1-3H3;3-8H,1-2H3;3-8,15-16H,1-2H3;2*6H,1-5H3;2*3-4,9-10H,1-2H3.
What are the key properties of bis(2,5-dimethylbenzene-1,4-dithiol);5-(3-hydroxy-4-methylphenyl)-2-methylphenol;2-methyl-5-(2-methyl-1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione;2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione;bis(1,2,3,4,5-pentamethylbenzene)?
bis(2,5-dimethylbenzene-1,4-dithiol);5-(3-hydroxy-4-methylphenyl)-2-methylphenol;2-methyl-5-(2-methyl-1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione;2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione;bis(1,2,3,4,5-pentamethylbenzene) has a molecular weight of 1616.03 g/mol, XLogP of 19.98, 5 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,5-dimethylbenzene-1,4-dithiol);5-(3-hydroxy-4-methylphenyl)-2-methylphenol;2-methyl-5-(2-methyl-1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione;2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione;bis(1,2,3,4,5-pentamethylbenzene) is sourced from PubChem (CID 157164866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).