bis(2,4-dimethyl-7-prop-1-ynyl-1,3-benzodioxole);2,4-dimethyl-7-prop-1-ynyl-1,3-benzoxazole;2,7-dimethyl-4-prop-1-ynyl-1,3-benzoxazole;ethane;2-methyl-5-(4-methylphenyl)furan;1-methyl-3-(4-methylphenyl)pyrazole;3-methyl-1-(4-methylphenyl)pyrazole;2-methyl-5-(4-methylphenyl)pyridine;5-methyl-2-(4-methylphenyl)pyridine;4-methyl-2-(4-methylphenyl)-1,3-thiazole;5-methyl-2-(4-methylphenyl)-1,3-thiazole;2-methyl-5-(4-methylphenyl)thiophene;4-methyl-2-(4-methylphenyl)thiophene

C198H286N10O7S4 — CID 161461091

About bis(2,4-dimethyl-7-prop-1-ynyl-1,3-benzodioxole);2,4-dimethyl-7-prop-1-ynyl-1,3-benzoxazole;2,7-dimethyl-4-prop-1-ynyl-1,3-benzoxazole;ethane;2-methyl-5-(4-methylphenyl)furan;1-methyl-3-(4-methylphenyl)pyrazole;3-methyl-1-(4-methylphenyl)pyrazole;2-methyl-5-(4-methylphenyl)pyridine;5-methyl-2-(4-methylphenyl)pyridine;4-methyl-2-(4-methylphenyl)-1,3-thiazole;5-methyl-2-(4-methylphenyl)-1,3-thiazole;2-methyl-5-(4-methylphenyl)thiophene;4-methyl-2-(4-methylphenyl)thiophene

bis(2,4-dimethyl-7-prop-1-ynyl-1,3-benzodioxole);2,4-dimethyl-7-prop-1-ynyl-1,3-benzoxazole;2,7-dimethyl-4-prop-1-ynyl-1,3-benzoxazole;ethane;2-methyl-5-(4-methylphenyl)furan;1-methyl-3-(4-methylphenyl)pyrazole;3-methyl-1-(4-methylphenyl)pyrazole;2-methyl-5-(4-methylphenyl)pyridine;5-methyl-2-(4-methylphenyl)pyridine;4-methyl-2-(4-methylphenyl)-1,3-thiazole;5-methyl-2-(4-methylphenyl)-1,3-thiazole;2-methyl-5-(4-methylphenyl)thiophene;4-methyl-2-(4-methylphenyl)thiophene (PubChem CID 161461091) has the molecular formula C198H286N10O7S4 and a molecular weight of 3046.80 g/mol. Its IUPAC name is bis(2,4-dimethyl-7-prop-1-ynyl-1,3-benzodioxole);2,4-dimethyl-7-prop-1-ynyl-1,3-benzoxazole;2,7-dimethyl-4-prop-1-ynyl-1,3-benzoxazole;ethane;2-methyl-5-(4-methylphenyl)furan;1-methyl-3-(4-methylphenyl)pyrazole;3-methyl-1-(4-methylphenyl)pyrazole;2-methyl-5-(4-methylphenyl)pyridine;5-methyl-2-(4-methylphenyl)pyridine;4-methyl-2-(4-methylphenyl)-1,3-thiazole;5-methyl-2-(4-methylphenyl)-1,3-thiazole;2-methyl-5-(4-methylphenyl)thiophene;4-methyl-2-(4-methylphenyl)thiophene.

Molecular Properties

• Compound Name: bis(2,4-dimethyl-7-prop-1-ynyl-1,3-benzodioxole);2,4-dimethyl-7-prop-1-ynyl-1,3-benzoxazole;2,7-dimethyl-4-prop-1-ynyl-1,3-benzoxazole;ethane;2-methyl-5-(4-methylphenyl)furan;1-methyl-3-(4-methylphenyl)pyrazole;3-methyl-1-(4-methylphenyl)pyrazole;2-methyl-5-(4-methylphenyl)pyridine;5-methyl-2-(4-methylphenyl)pyridine;4-methyl-2-(4-methylphenyl)-1,3-thiazole;5-methyl-2-(4-methylphenyl)-1,3-thiazole;2-methyl-5-(4-methylphenyl)thiophene;4-methyl-2-(4-methylphenyl)thiophene
• PubChem CID: 161461091
• Molecular Formula: C198H286N10O7S4
• Molecular Weight: 3046.80 g/mol
• Exact Mass: 3044.12
• IUPAC Name: bis(2,4-dimethyl-7-prop-1-ynyl-1,3-benzodioxole);2,4-dimethyl-7-prop-1-ynyl-1,3-benzoxazole;2,7-dimethyl-4-prop-1-ynyl-1,3-benzoxazole;ethane;2-methyl-5-(4-methylphenyl)furan;1-methyl-3-(4-methylphenyl)pyrazole;3-methyl-1-(4-methylphenyl)pyrazole;2-methyl-5-(4-methylphenyl)pyridine;5-methyl-2-(4-methylphenyl)pyridine;4-methyl-2-(4-methylphenyl)-1,3-thiazole;5-methyl-2-(4-methylphenyl)-1,3-thiazole;2-methyl-5-(4-methylphenyl)thiophene;4-methyl-2-(4-methylphenyl)thiophene
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC#Cc1ccc(C)c2c1OC(C)O2.CC#Cc1ccc(C)c2c1OC(C)O2.CC#Cc1ccc(C)c2nc(C)oc12.CC#Cc1ccc(C)c2oc(C)nc12.Cc1ccc(-c2cc(C)cs2)cc1.Cc1ccc(-c2ccc(C)cn2)cc1.Cc1ccc(-c2ccc(C)nc2)cc1.Cc1ccc(-c2ccc(C)o2)cc1.Cc1ccc(-c2ccc(C)s2)cc1.Cc1ccc(-c2ccn(C)n2)cc1.Cc1ccc(-c2nc(C)cs2)cc1.Cc1ccc(-c2ncc(C)s2)cc1.Cc1ccc(-n2ccc(C)n2)cc1
• InChI: InChI=1S/2C13H13N.2C12H11NO.2C12H12O2.C12H12O.2C12H12S.2C11H12N2.2C11H11NS.22C2H6/c1-10-3-6-12(7-4-10)13-8-5-11(2)14-9-13;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;1-4-5-10-7-6-8(2)12-11(10)13-9(3)14-12;3*1-4-5-10-7-6-8(2)11-12(10)14-9(3)13-11;2*1-9-3-6-11(7-4-9)12-8-5-10(2)13-12;1-9-3-5-11(6-4-9)12-7-10(2)8-13-12;1-9-3-5-10(6-4-9)11-7-8-13(2)12-11;1-9-3-5-11(6-4-9)13-8-7-10(2)12-13;1-8-3-5-10(6-4-8)11-12-9(2)7-13-11;1-8-3-5-10(6-4-8)11-12-7-9(2)13-11;22*1-2/h2*3-9H,1-2H3;2*6-7H,1-3H3;2*6-7,9H,1-3H3;5*3-8H,1-2H3;2*3-7H,1-2H3;22*1-2H3
• InChIKey: WBUYYCXBCQSTRK-UHFFFAOYSA-N
• XLogP: 63.27
• TPSA: 189.32 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 9
• Heavy Atoms: 219
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3046.80
LogP ≤ 5	63.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2,4-dimethyl-7-prop-1-ynyl-1,3-benzodioxole);2,4-dimethyl-7-prop-1-ynyl-1,3-benzoxazole;2,7-dimethyl-4-prop-1-ynyl-1,3-benzoxazole;ethane;2-methyl-5-(4-methylphenyl)furan;1-methyl-3-(4-methylphenyl)pyrazole;3-methyl-1-(4-methylphenyl)pyrazole;2-methyl-5-(4-methylphenyl)pyridine;5-methyl-2-(4-methylphenyl)pyridine;4-methyl-2-(4-methylphenyl)-1,3-thiazole;5-methyl-2-(4-methylphenyl)-1,3-thiazole;2-methyl-5-(4-methylphenyl)thiophene;4-methyl-2-(4-methylphenyl)thiophene?

The IUPAC name of bis(2,4-dimethyl-7-prop-1-ynyl-1,3-benzodioxole);2,4-dimethyl-7-prop-1-ynyl-1,3-benzoxazole;2,7-dimethyl-4-prop-1-ynyl-1,3-benzoxazole;ethane;2-methyl-5-(4-methylphenyl)furan;1-methyl-3-(4-methylphenyl)pyrazole;3-methyl-1-(4-methylphenyl)pyrazole;2-methyl-5-(4-methylphenyl)pyridine;5-methyl-2-(4-methylphenyl)pyridine;4-methyl-2-(4-methylphenyl)-1,3-thiazole;5-methyl-2-(4-methylphenyl)-1,3-thiazole;2-methyl-5-(4-methylphenyl)thiophene;4-methyl-2-(4-methylphenyl)thiophene (CID 161461091) is bis(2,4-dimethyl-7-prop-1-ynyl-1,3-benzodioxole);2,4-dimethyl-7-prop-1-ynyl-1,3-benzoxazole;2,7-dimethyl-4-prop-1-ynyl-1,3-benzoxazole;ethane;2-methyl-5-(4-methylphenyl)furan;1-methyl-3-(4-methylphenyl)pyrazole;3-methyl-1-(4-methylphenyl)pyrazole;2-methyl-5-(4-methylphenyl)pyridine;5-methyl-2-(4-methylphenyl)pyridine;4-methyl-2-(4-methylphenyl)-1,3-thiazole;5-methyl-2-(4-methylphenyl)-1,3-thiazole;2-methyl-5-(4-methylphenyl)thiophene;4-methyl-2-(4-methylphenyl)thiophene.

What is the SMILES notation for bis(2,4-dimethyl-7-prop-1-ynyl-1,3-benzodioxole);2,4-dimethyl-7-prop-1-ynyl-1,3-benzoxazole;2,7-dimethyl-4-prop-1-ynyl-1,3-benzoxazole;ethane;2-methyl-5-(4-methylphenyl)furan;1-methyl-3-(4-methylphenyl)pyrazole;3-methyl-1-(4-methylphenyl)pyrazole;2-methyl-5-(4-methylphenyl)pyridine;5-methyl-2-(4-methylphenyl)pyridine;4-methyl-2-(4-methylphenyl)-1,3-thiazole;5-methyl-2-(4-methylphenyl)-1,3-thiazole;2-methyl-5-(4-methylphenyl)thiophene;4-methyl-2-(4-methylphenyl)thiophene?

The canonical SMILES for bis(2,4-dimethyl-7-prop-1-ynyl-1,3-benzodioxole);2,4-dimethyl-7-prop-1-ynyl-1,3-benzoxazole;2,7-dimethyl-4-prop-1-ynyl-1,3-benzoxazole;ethane;2-methyl-5-(4-methylphenyl)furan;1-methyl-3-(4-methylphenyl)pyrazole;3-methyl-1-(4-methylphenyl)pyrazole;2-methyl-5-(4-methylphenyl)pyridine;5-methyl-2-(4-methylphenyl)pyridine;4-methyl-2-(4-methylphenyl)-1,3-thiazole;5-methyl-2-(4-methylphenyl)-1,3-thiazole;2-methyl-5-(4-methylphenyl)thiophene;4-methyl-2-(4-methylphenyl)thiophene is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC#Cc1ccc(C)c2c1OC(C)O2.CC#Cc1ccc(C)c2c1OC(C)O2.CC#Cc1ccc(C)c2nc(C)oc12.CC#Cc1ccc(C)c2oc(C)nc12.Cc1ccc(-c2cc(C)cs2)cc1.Cc1ccc(-c2ccc(C)cn2)cc1.Cc1ccc(-c2ccc(C)nc2)cc1.Cc1ccc(-c2ccc(C)o2)cc1.Cc1ccc(-c2ccc(C)s2)cc1.Cc1ccc(-c2ccn(C)n2)cc1.Cc1ccc(-c2nc(C)cs2)cc1.Cc1ccc(-c2ncc(C)s2)cc1.Cc1ccc(-n2ccc(C)n2)cc1.

What is the InChIKey of bis(2,4-dimethyl-7-prop-1-ynyl-1,3-benzodioxole);2,4-dimethyl-7-prop-1-ynyl-1,3-benzoxazole;2,7-dimethyl-4-prop-1-ynyl-1,3-benzoxazole;ethane;2-methyl-5-(4-methylphenyl)furan;1-methyl-3-(4-methylphenyl)pyrazole;3-methyl-1-(4-methylphenyl)pyrazole;2-methyl-5-(4-methylphenyl)pyridine;5-methyl-2-(4-methylphenyl)pyridine;4-methyl-2-(4-methylphenyl)-1,3-thiazole;5-methyl-2-(4-methylphenyl)-1,3-thiazole;2-methyl-5-(4-methylphenyl)thiophene;4-methyl-2-(4-methylphenyl)thiophene?

The InChIKey is WBUYYCXBCQSTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H13N.2C12H11NO.2C12H12O2.C12H12O.2C12H12S.2C11H12N2.2C11H11NS.22C2H6/c1-10-3-6-12(7-4-10)13-8-5-11(2)14-9-13;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;1-4-5-10-7-6-8(2)12-11(10)13-9(3)14-12;3*1-4-5-10-7-6-8(2)11-12(10)14-9(3)13-11;2*1-9-3-6-11(7-4-9)12-8-5-10(2)13-12;1-9-3-5-11(6-4-9)12-7-10(2)8-13-12;1-9-3-5-10(6-4-9)11-7-8-13(2)12-11;1-9-3-5-11(6-4-9)13-8-7-10(2)12-13;1-8-3-5-10(6-4-8)11-12-9(2)7-13-11;1-8-3-5-10(6-4-8)11-12-7-9(2)13-11;22*1-2/h2*3-9H,1-2H3;2*6-7H,1-3H3;2*6-7,9H,1-3H3;5*3-8H,1-2H3;2*3-7H,1-2H3;22*1-2H3.

What are the key properties of bis(2,4-dimethyl-7-prop-1-ynyl-1,3-benzodioxole);2,4-dimethyl-7-prop-1-ynyl-1,3-benzoxazole;2,7-dimethyl-4-prop-1-ynyl-1,3-benzoxazole;ethane;2-methyl-5-(4-methylphenyl)furan;1-methyl-3-(4-methylphenyl)pyrazole;3-methyl-1-(4-methylphenyl)pyrazole;2-methyl-5-(4-methylphenyl)pyridine;5-methyl-2-(4-methylphenyl)pyridine;4-methyl-2-(4-methylphenyl)-1,3-thiazole;5-methyl-2-(4-methylphenyl)-1,3-thiazole;2-methyl-5-(4-methylphenyl)thiophene;4-methyl-2-(4-methylphenyl)thiophene?

bis(2,4-dimethyl-7-prop-1-ynyl-1,3-benzodioxole);2,4-dimethyl-7-prop-1-ynyl-1,3-benzoxazole;2,7-dimethyl-4-prop-1-ynyl-1,3-benzoxazole;ethane;2-methyl-5-(4-methylphenyl)furan;1-methyl-3-(4-methylphenyl)pyrazole;3-methyl-1-(4-methylphenyl)pyrazole;2-methyl-5-(4-methylphenyl)pyridine;5-methyl-2-(4-methylphenyl)pyridine;4-methyl-2-(4-methylphenyl)-1,3-thiazole;5-methyl-2-(4-methylphenyl)-1,3-thiazole;2-methyl-5-(4-methylphenyl)thiophene;4-methyl-2-(4-methylphenyl)thiophene has a molecular weight of 3046.80 g/mol, XLogP of 63.27, 9 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2,4-dimethyl-7-prop-1-ynyl-1,3-benzodioxole);2,4-dimethyl-7-prop-1-ynyl-1,3-benzoxazole;2,7-dimethyl-4-prop-1-ynyl-1,3-benzoxazole;ethane;2-methyl-5-(4-methylphenyl)furan;1-methyl-3-(4-methylphenyl)pyrazole;3-methyl-1-(4-methylphenyl)pyrazole;2-methyl-5-(4-methylphenyl)pyridine;5-methyl-2-(4-methylphenyl)pyridine;4-methyl-2-(4-methylphenyl)-1,3-thiazole;5-methyl-2-(4-methylphenyl)-1,3-thiazole;2-methyl-5-(4-methylphenyl)thiophene;4-methyl-2-(4-methylphenyl)thiophene is sourced from PubChem (CID 161461091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).