bis(5-tert-butyl-3-methyl-1,2-oxazole);4-tert-butyl-1-methylpyrazole;2-tert-butyl-3-methylthiophene;3-tert-butyl-2-methylthiophene;3,3-dimethylbut-1-ene;3,3-dimethylbut-1-yne;methane

C58H106N4O2S2 — CID 157494244

IUPACbis(5-tert-butyl-3-methyl-1,2-oxazole);4-tert-butyl-1-methylpyrazole;2-tert-butyl-3-methylthiophene;3-tert-butyl-2-methylthiophene;3,3-dimethylbut-1-ene;3,3-dimethylbut-1-yne;methane
SMILESC.C.C.C.C#CC(C)(C)C.C=CC(C)(C)C.Cc1cc(C(C)(C)C)on1.Cc1cc(C(C)(C)C)on1.Cc1ccsc1C(C)(C)C.Cc1sccc1C(C)(C)C.Cn1cc(C(C)(C)C)cn1
InChIInChI=1S/2C9H14S.C8H14N2.2C8H13NO.C6H12.C6H10.4CH4/c1-7-8(5-6-10-7)9(2,3)4;1-7-5-6-10-8(7)9(2,3)4;1-8(2,3)7-5-9-10(4)6-7;2*1-6-5-7(10-9-6)8(2,3)4;2*1-5-6(2,3)4;;;;/h3*5-6H,1-4H3;2*5H,1-4H3;5H,1H2,2-4H3;1H,2-4H3;4*1H4
InChIKeyBXQCUNWYTAALMI-UHFFFAOYSA-N
MW955.65 g/mol
LogP19.42
Rot. Bonds

About bis(5-tert-butyl-3-methyl-1,2-oxazole);4-tert-butyl-1-methylpyrazole;2-tert-butyl-3-methylthiophene;3-tert-butyl-2-methylthiophene;3,3-dimethylbut-1-ene;3,3-dimethylbut-1-yne;methane

bis(5-tert-butyl-3-methyl-1,2-oxazole);4-tert-butyl-1-methylpyrazole;2-tert-butyl-3-methylthiophene;3-tert-butyl-2-methylthiophene;3,3-dimethylbut-1-ene;3,3-dimethylbut-1-yne;methane (PubChem CID 157494244) has the molecular formula C58H106N4O2S2 and a molecular weight of 955.65 g/mol. Its IUPAC name is bis(5-tert-butyl-3-methyl-1,2-oxazole);4-tert-butyl-1-methylpyrazole;2-tert-butyl-3-methylthiophene;3-tert-butyl-2-methylthiophene;3,3-dimethylbut-1-ene;3,3-dimethylbut-1-yne;methane.

Molecular Properties

Compound Namebis(5-tert-butyl-3-methyl-1,2-oxazole);4-tert-butyl-1-methylpyrazole;2-tert-butyl-3-methylthiophene;3-tert-butyl-2-methylthiophene;3,3-dimethylbut-1-ene;3,3-dimethylbut-1-yne;methane
PubChem CID157494244
Molecular FormulaC58H106N4O2S2
Molecular Weight955.65 g/mol
Exact Mass954.78
IUPAC Namebis(5-tert-butyl-3-methyl-1,2-oxazole);4-tert-butyl-1-methylpyrazole;2-tert-butyl-3-methylthiophene;3-tert-butyl-2-methylthiophene;3,3-dimethylbut-1-ene;3,3-dimethylbut-1-yne;methane
SMILESC.C.C.C.C#CC(C)(C)C.C=CC(C)(C)C.Cc1cc(C(C)(C)C)on1.Cc1cc(C(C)(C)C)on1.Cc1ccsc1C(C)(C)C.Cc1sccc1C(C)(C)C.Cn1cc(C(C)(C)C)cn1
InChIInChI=1S/2C9H14S.C8H14N2.2C8H13NO.C6H12.C6H10.4CH4/c1-7-8(5-6-10-7)9(2,3)4;1-7-5-6-10-8(7)9(2,3)4;1-8(2,3)7-5-9-10(4)6-7;2*1-6-5-7(10-9-6)8(2,3)4;2*1-5-6(2,3)4;;;;/h3*5-6H,1-4H3;2*5H,1-4H3;5H,1H2,2-4H3;1H,2-4H3;4*1H4
InChIKeyBXQCUNWYTAALMI-UHFFFAOYSA-N
XLogP19.42
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.65
LogP ≤ 519.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-Tert-butylcyclohex-2-en-1-one;5-tert-butyl-3-ethynyl-1,2-oxazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole
CID 158524691
3,5-Di(propan-2-yl)-1,2-oxazole;3,5-di(propan-2-yl)-1,2-thiazole;bis(2,4-di(propan-2-yl)thiophene);1,4-di(propan-2-yl)triazole
CID 158857383
3,5-dimethyl-2,4-dihydropyrrol-2-ide;3,5-dimethyl-2H-furan-2-ide;bis(3,5-dimethyl-1,2-oxazole);3,5-dimethylpyrazol-1-ide;2,4-dimethylpyrrol-1-ide;2,5-dimethyl-1,3,4-thiadiazole;2,4-dimethyl-1,3-thiazole;2,5-dimethyl-4H-1,3-thiazol-4-ide;3,5-dimethyl-4H-1,2-thiazol-4-ide;2,4-dimethylthiophene;2,5-dimethylthiophene;hexakis(yttrium)
CID 158900453
1-(Difluoromethyl)-3-propan-2-ylpyrazole;2-fluoro-5-propan-2-ylthiophene;3-methyl-5-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;2-propan-2-yl-1,3-thiazole;3-propan-2-ylthiophene
CID 159080378
3-Methyl-4-propan-2-yl-1,2-oxazole;5-methyl-4-propan-2-yl-1,2-oxazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;4-methyl-5-propan-2-ylthiadiazole;2-methyl-5-propan-2-yl-1,3-thiazole;3-methyl-4-propan-2-yl-1,2-thiazole;3-methyl-5-propan-2-yl-1,2-thiazole;4-methyl-5-propan-2-yl-1,2-thiazole;5-methyl-2-propan-2-yl-1,3-thiazole;5-methyl-4-propan-2-yl-1,2-thiazole;4-methyl-2-propan-2-ylthiophene;4-propan-2-yl-1,2-oxazole;2-propan-2-yl-1,3,4-thiadiazole;5-propan-2-ylthiadiazole;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,2-thiazole;5-propan-2-yl-1,2-thiazole
CID 161677707
3-Methyl-5-[(3-thiophen-3-ylpyrazol-1-yl)methyl]-1,2-oxazole
CID 56787268
3,5-Dimethyl-4-[(3-thiophen-3-ylpyrazol-1-yl)methyl]-1,2-oxazole
CID 56787269

Frequently Asked Questions

What is the IUPAC name of bis(5-tert-butyl-3-methyl-1,2-oxazole);4-tert-butyl-1-methylpyrazole;2-tert-butyl-3-methylthiophene;3-tert-butyl-2-methylthiophene;3,3-dimethylbut-1-ene;3,3-dimethylbut-1-yne;methane?
The IUPAC name of bis(5-tert-butyl-3-methyl-1,2-oxazole);4-tert-butyl-1-methylpyrazole;2-tert-butyl-3-methylthiophene;3-tert-butyl-2-methylthiophene;3,3-dimethylbut-1-ene;3,3-dimethylbut-1-yne;methane (CID 157494244) is bis(5-tert-butyl-3-methyl-1,2-oxazole);4-tert-butyl-1-methylpyrazole;2-tert-butyl-3-methylthiophene;3-tert-butyl-2-methylthiophene;3,3-dimethylbut-1-ene;3,3-dimethylbut-1-yne;methane.
What is the SMILES notation for bis(5-tert-butyl-3-methyl-1,2-oxazole);4-tert-butyl-1-methylpyrazole;2-tert-butyl-3-methylthiophene;3-tert-butyl-2-methylthiophene;3,3-dimethylbut-1-ene;3,3-dimethylbut-1-yne;methane?
The canonical SMILES for bis(5-tert-butyl-3-methyl-1,2-oxazole);4-tert-butyl-1-methylpyrazole;2-tert-butyl-3-methylthiophene;3-tert-butyl-2-methylthiophene;3,3-dimethylbut-1-ene;3,3-dimethylbut-1-yne;methane is C.C.C.C.C#CC(C)(C)C.C=CC(C)(C)C.Cc1cc(C(C)(C)C)on1.Cc1cc(C(C)(C)C)on1.Cc1ccsc1C(C)(C)C.Cc1sccc1C(C)(C)C.Cn1cc(C(C)(C)C)cn1.
What is the InChIKey of bis(5-tert-butyl-3-methyl-1,2-oxazole);4-tert-butyl-1-methylpyrazole;2-tert-butyl-3-methylthiophene;3-tert-butyl-2-methylthiophene;3,3-dimethylbut-1-ene;3,3-dimethylbut-1-yne;methane?
The InChIKey is BXQCUNWYTAALMI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H14S.C8H14N2.2C8H13NO.C6H12.C6H10.4CH4/c1-7-8(5-6-10-7)9(2,3)4;1-7-5-6-10-8(7)9(2,3)4;1-8(2,3)7-5-9-10(4)6-7;2*1-6-5-7(10-9-6)8(2,3)4;2*1-5-6(2,3)4;;;;/h3*5-6H,1-4H3;2*5H,1-4H3;5H,1H2,2-4H3;1H,2-4H3;4*1H4.
What are the key properties of bis(5-tert-butyl-3-methyl-1,2-oxazole);4-tert-butyl-1-methylpyrazole;2-tert-butyl-3-methylthiophene;3-tert-butyl-2-methylthiophene;3,3-dimethylbut-1-ene;3,3-dimethylbut-1-yne;methane?
bis(5-tert-butyl-3-methyl-1,2-oxazole);4-tert-butyl-1-methylpyrazole;2-tert-butyl-3-methylthiophene;3-tert-butyl-2-methylthiophene;3,3-dimethylbut-1-ene;3,3-dimethylbut-1-yne;methane has a molecular weight of 955.65 g/mol, XLogP of 19.42, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-tert-butyl-3-methyl-1,2-oxazole);4-tert-butyl-1-methylpyrazole;2-tert-butyl-3-methylthiophene;3-tert-butyl-2-methylthiophene;3,3-dimethylbut-1-ene;3,3-dimethylbut-1-yne;methane is sourced from PubChem (CID 157494244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).