5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-1,5-dimethylpyrazole;4-tert-butyl-2-methyl-1,3-thiazole;5-tert-butyl-1H-pyrazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;2,2-dimethylpropanal;2,2,3-trimethylbutane

C62H112N10OS2 — CID 159203562

IUPAC5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-1,5-dimethylpyrazole;4-tert-butyl-2-methyl-1,3-thiazole;5-tert-butyl-1H-pyrazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;2,2-dimethylpropanal;2,2,3-trimethylbutane
SMILESCC(C)(C)C=O.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1cncs1.CC(C)C(C)(C)C.Cc1c(C(C)(C)C)cnn1C.Cc1nc(C(C)(C)C)cs1.Cc1ncc(C(C)(C)C)n1C.Cc1nn(C)c(C)c1C(C)(C)C
InChIInChI=1S/C10H18N2.2C9H16N2.C8H13NS.C7H12N2.C7H11NS.C7H16.C5H10O/c1-7-9(10(3,4)5)8(2)12(6)11-7;1-7-10-6-8(11(7)5)9(2,3)4;1-7-8(9(2,3)4)6-10-11(7)5;1-6-9-7(5-10-6)8(2,3)4;1-7(2,3)6-4-5-8-9-6;1-7(2,3)6-4-8-5-9-6;1-6(2)7(3,4)5;1-5(2,3)4-6/h1-6H3;2*6H,1-5H3;5H,1-4H3;4-5H,1-3H3,(H,8,9);4-5H,1-3H3;6H,1-5H3;4H,1-3H3
InChIKeyKPPBHFLOMGWETN-UHFFFAOYSA-N
MW1077.78 g/mol
LogP17.20
Rot. Bonds

About 5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-1,5-dimethylpyrazole;4-tert-butyl-2-methyl-1,3-thiazole;5-tert-butyl-1H-pyrazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;2,2-dimethylpropanal;2,2,3-trimethylbutane

5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-1,5-dimethylpyrazole;4-tert-butyl-2-methyl-1,3-thiazole;5-tert-butyl-1H-pyrazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;2,2-dimethylpropanal;2,2,3-trimethylbutane (PubChem CID 159203562) has the molecular formula C62H112N10OS2 and a molecular weight of 1077.78 g/mol. Its IUPAC name is 5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-1,5-dimethylpyrazole;4-tert-butyl-2-methyl-1,3-thiazole;5-tert-butyl-1H-pyrazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;2,2-dimethylpropanal;2,2,3-trimethylbutane.

Molecular Properties

Compound Name5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-1,5-dimethylpyrazole;4-tert-butyl-2-methyl-1,3-thiazole;5-tert-butyl-1H-pyrazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;2,2-dimethylpropanal;2,2,3-trimethylbutane
PubChem CID159203562
Molecular FormulaC62H112N10OS2
Molecular Weight1077.78 g/mol
Exact Mass1076.85
IUPAC Name5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-1,5-dimethylpyrazole;4-tert-butyl-2-methyl-1,3-thiazole;5-tert-butyl-1H-pyrazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;2,2-dimethylpropanal;2,2,3-trimethylbutane
SMILESCC(C)(C)C=O.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1cncs1.CC(C)C(C)(C)C.Cc1c(C(C)(C)C)cnn1C.Cc1nc(C(C)(C)C)cs1.Cc1ncc(C(C)(C)C)n1C.Cc1nn(C)c(C)c1C(C)(C)C
InChIInChI=1S/C10H18N2.2C9H16N2.C8H13NS.C7H12N2.C7H11NS.C7H16.C5H10O/c1-7-9(10(3,4)5)8(2)12(6)11-7;1-7-10-6-8(11(7)5)9(2,3)4;1-7-8(9(2,3)4)6-10-11(7)5;1-6-9-7(5-10-6)8(2,3)4;1-7(2,3)6-4-5-8-9-6;1-7(2,3)6-4-8-5-9-6;1-6(2)7(3,4)5;1-5(2,3)4-6/h1-6H3;2*6H,1-5H3;5H,1-4H3;4-5H,1-3H3,(H,8,9);4-5H,1-3H3;6H,1-5H3;4H,1-3H3
InChIKeyKPPBHFLOMGWETN-UHFFFAOYSA-N
XLogP17.20
TPSA124.99 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001077.78
LogP ≤ 517.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-1,5-dimethylpyrazole;4-tert-butyl-2-methyl-1,3-thiazole;5-tert-butyl-1H-pyrazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;2,2-dimethylpropanal;2,2,3-trimethylbutane?
The IUPAC name of 5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-1,5-dimethylpyrazole;4-tert-butyl-2-methyl-1,3-thiazole;5-tert-butyl-1H-pyrazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;2,2-dimethylpropanal;2,2,3-trimethylbutane (CID 159203562) is 5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-1,5-dimethylpyrazole;4-tert-butyl-2-methyl-1,3-thiazole;5-tert-butyl-1H-pyrazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;2,2-dimethylpropanal;2,2,3-trimethylbutane.
What is the SMILES notation for 5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-1,5-dimethylpyrazole;4-tert-butyl-2-methyl-1,3-thiazole;5-tert-butyl-1H-pyrazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;2,2-dimethylpropanal;2,2,3-trimethylbutane?
The canonical SMILES for 5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-1,5-dimethylpyrazole;4-tert-butyl-2-methyl-1,3-thiazole;5-tert-butyl-1H-pyrazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;2,2-dimethylpropanal;2,2,3-trimethylbutane is CC(C)(C)C=O.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1cncs1.CC(C)C(C)(C)C.Cc1c(C(C)(C)C)cnn1C.Cc1nc(C(C)(C)C)cs1.Cc1ncc(C(C)(C)C)n1C.Cc1nn(C)c(C)c1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-1,5-dimethylpyrazole;4-tert-butyl-2-methyl-1,3-thiazole;5-tert-butyl-1H-pyrazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;2,2-dimethylpropanal;2,2,3-trimethylbutane?
The InChIKey is KPPBHFLOMGWETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2.2C9H16N2.C8H13NS.C7H12N2.C7H11NS.C7H16.C5H10O/c1-7-9(10(3,4)5)8(2)12(6)11-7;1-7-10-6-8(11(7)5)9(2,3)4;1-7-8(9(2,3)4)6-10-11(7)5;1-6-9-7(5-10-6)8(2,3)4;1-7(2,3)6-4-5-8-9-6;1-7(2,3)6-4-8-5-9-6;1-6(2)7(3,4)5;1-5(2,3)4-6/h1-6H3;2*6H,1-5H3;5H,1-4H3;4-5H,1-3H3,(H,8,9);4-5H,1-3H3;6H,1-5H3;4H,1-3H3.
What are the key properties of 5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-1,5-dimethylpyrazole;4-tert-butyl-2-methyl-1,3-thiazole;5-tert-butyl-1H-pyrazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;2,2-dimethylpropanal;2,2,3-trimethylbutane?
5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-1,5-dimethylpyrazole;4-tert-butyl-2-methyl-1,3-thiazole;5-tert-butyl-1H-pyrazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;2,2-dimethylpropanal;2,2,3-trimethylbutane has a molecular weight of 1077.78 g/mol, XLogP of 17.20, 0 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-1,5-dimethylpyrazole;4-tert-butyl-2-methyl-1,3-thiazole;5-tert-butyl-1H-pyrazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;2,2-dimethylpropanal;2,2,3-trimethylbutane is sourced from PubChem (CID 159203562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).