5-tert-butyl-1H-imidazole;4-tert-butyl-1H-pyrazole;2-tert-butyl-1H-pyrrole;3-tert-butyl-1H-pyrrole;4-tert-butyl-1,2-thiazole;3-tert-butylthiophene;3,3-dimethylbut-1-ene;4,4-dimethylpent-1-ene;bis(4,4-dimethylpent-1-yne);2,2-dimethylpropylcyclopropane;methane

C91H183N7S2 — CID 158664943

IUPAC5-tert-butyl-1H-imidazole;4-tert-butyl-1H-pyrazole;2-tert-butyl-1H-pyrrole;3-tert-butyl-1H-pyrrole;4-tert-butyl-1,2-thiazole;3-tert-butylthiophene;3,3-dimethylbut-1-ene;4,4-dimethylpent-1-ene;bis(4,4-dimethylpent-1-yne);2,2-dimethylpropylcyclopropane;methane
SMILESC.C.C.C.C.C.C.C.C.C.C.C#CCC(C)(C)C.C#CCC(C)(C)C.C=CC(C)(C)C.C=CCC(C)(C)C.CC(C)(C)CC1CC1.CC(C)(C)c1cc[nH]c1.CC(C)(C)c1ccc[nH]1.CC(C)(C)c1ccsc1.CC(C)(C)c1cn[nH]c1.CC(C)(C)c1cnc[nH]1.CC(C)(C)c1cnsc1
InChIInChI=1S/2C8H13N.C8H12S.C8H16.2C7H12N2.C7H11NS.C7H14.2C7H12.C6H12.11CH4/c1-8(2,3)7-4-5-9-6-7;1-8(2,3)7-5-4-6-9-7;1-8(2,3)7-4-5-9-6-7;1-8(2,3)6-7-4-5-7;1-7(2,3)6-4-8-5-9-6;2*1-7(2,3)6-4-8-9-5-6;3*1-5-6-7(2,3)4;1-5-6(2,3)4;;;;;;;;;;;/h2*4-6,9H,1-3H3;4-6H,1-3H3;7H,4-6H2,1-3H3;2*4-5H,1-3H3,(H,8,9);4-5H,1-3H3;5H,1,6H2,2-4H3;2*1H,6H2,2-4H3;5H,1H2,2-4H3;11*1H4
InChIKeyIDFQMJHKZHRGFU-UHFFFAOYSA-N
MW1439.65 g/mol
LogP32.29
Rot. Bonds2

About 5-tert-butyl-1H-imidazole;4-tert-butyl-1H-pyrazole;2-tert-butyl-1H-pyrrole;3-tert-butyl-1H-pyrrole;4-tert-butyl-1,2-thiazole;3-tert-butylthiophene;3,3-dimethylbut-1-ene;4,4-dimethylpent-1-ene;bis(4,4-dimethylpent-1-yne);2,2-dimethylpropylcyclopropane;methane

5-tert-butyl-1H-imidazole;4-tert-butyl-1H-pyrazole;2-tert-butyl-1H-pyrrole;3-tert-butyl-1H-pyrrole;4-tert-butyl-1,2-thiazole;3-tert-butylthiophene;3,3-dimethylbut-1-ene;4,4-dimethylpent-1-ene;bis(4,4-dimethylpent-1-yne);2,2-dimethylpropylcyclopropane;methane (PubChem CID 158664943) has the molecular formula C91H183N7S2 and a molecular weight of 1439.65 g/mol. Its IUPAC name is 5-tert-butyl-1H-imidazole;4-tert-butyl-1H-pyrazole;2-tert-butyl-1H-pyrrole;3-tert-butyl-1H-pyrrole;4-tert-butyl-1,2-thiazole;3-tert-butylthiophene;3,3-dimethylbut-1-ene;4,4-dimethylpent-1-ene;bis(4,4-dimethylpent-1-yne);2,2-dimethylpropylcyclopropane;methane.

Molecular Properties

Compound Name5-tert-butyl-1H-imidazole;4-tert-butyl-1H-pyrazole;2-tert-butyl-1H-pyrrole;3-tert-butyl-1H-pyrrole;4-tert-butyl-1,2-thiazole;3-tert-butylthiophene;3,3-dimethylbut-1-ene;4,4-dimethylpent-1-ene;bis(4,4-dimethylpent-1-yne);2,2-dimethylpropylcyclopropane;methane
PubChem CID158664943
Molecular FormulaC91H183N7S2
Molecular Weight1439.65 g/mol
Exact Mass1438.40
IUPAC Name5-tert-butyl-1H-imidazole;4-tert-butyl-1H-pyrazole;2-tert-butyl-1H-pyrrole;3-tert-butyl-1H-pyrrole;4-tert-butyl-1,2-thiazole;3-tert-butylthiophene;3,3-dimethylbut-1-ene;4,4-dimethylpent-1-ene;bis(4,4-dimethylpent-1-yne);2,2-dimethylpropylcyclopropane;methane
SMILESC.C.C.C.C.C.C.C.C.C.C.C#CCC(C)(C)C.C#CCC(C)(C)C.C=CC(C)(C)C.C=CCC(C)(C)C.CC(C)(C)CC1CC1.CC(C)(C)c1cc[nH]c1.CC(C)(C)c1ccc[nH]1.CC(C)(C)c1ccsc1.CC(C)(C)c1cn[nH]c1.CC(C)(C)c1cnc[nH]1.CC(C)(C)c1cnsc1
InChIInChI=1S/2C8H13N.C8H12S.C8H16.2C7H12N2.C7H11NS.C7H14.2C7H12.C6H12.11CH4/c1-8(2,3)7-4-5-9-6-7;1-8(2,3)7-5-4-6-9-7;1-8(2,3)7-4-5-9-6-7;1-8(2,3)6-7-4-5-7;1-7(2,3)6-4-8-5-9-6;2*1-7(2,3)6-4-8-9-5-6;3*1-5-6-7(2,3)4;1-5-6(2,3)4;;;;;;;;;;;/h2*4-6,9H,1-3H3;4-6H,1-3H3;7H,4-6H2,1-3H3;2*4-5H,1-3H3,(H,8,9);4-5H,1-3H3;5H,1,6H2,2-4H3;2*1H,6H2,2-4H3;5H,1H2,2-4H3;11*1H4
InChIKeyIDFQMJHKZHRGFU-UHFFFAOYSA-N
XLogP32.29
TPSA101.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001439.65
LogP ≤ 532.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1H-imidazole;4-tert-butyl-1H-pyrazole;2-tert-butyl-1H-pyrrole;3-tert-butyl-1H-pyrrole;4-tert-butyl-1,2-thiazole;3-tert-butylthiophene;3,3-dimethylbut-1-ene;4,4-dimethylpent-1-ene;bis(4,4-dimethylpent-1-yne);2,2-dimethylpropylcyclopropane;methane?
The IUPAC name of 5-tert-butyl-1H-imidazole;4-tert-butyl-1H-pyrazole;2-tert-butyl-1H-pyrrole;3-tert-butyl-1H-pyrrole;4-tert-butyl-1,2-thiazole;3-tert-butylthiophene;3,3-dimethylbut-1-ene;4,4-dimethylpent-1-ene;bis(4,4-dimethylpent-1-yne);2,2-dimethylpropylcyclopropane;methane (CID 158664943) is 5-tert-butyl-1H-imidazole;4-tert-butyl-1H-pyrazole;2-tert-butyl-1H-pyrrole;3-tert-butyl-1H-pyrrole;4-tert-butyl-1,2-thiazole;3-tert-butylthiophene;3,3-dimethylbut-1-ene;4,4-dimethylpent-1-ene;bis(4,4-dimethylpent-1-yne);2,2-dimethylpropylcyclopropane;methane.
What is the SMILES notation for 5-tert-butyl-1H-imidazole;4-tert-butyl-1H-pyrazole;2-tert-butyl-1H-pyrrole;3-tert-butyl-1H-pyrrole;4-tert-butyl-1,2-thiazole;3-tert-butylthiophene;3,3-dimethylbut-1-ene;4,4-dimethylpent-1-ene;bis(4,4-dimethylpent-1-yne);2,2-dimethylpropylcyclopropane;methane?
The canonical SMILES for 5-tert-butyl-1H-imidazole;4-tert-butyl-1H-pyrazole;2-tert-butyl-1H-pyrrole;3-tert-butyl-1H-pyrrole;4-tert-butyl-1,2-thiazole;3-tert-butylthiophene;3,3-dimethylbut-1-ene;4,4-dimethylpent-1-ene;bis(4,4-dimethylpent-1-yne);2,2-dimethylpropylcyclopropane;methane is C.C.C.C.C.C.C.C.C.C.C.C#CCC(C)(C)C.C#CCC(C)(C)C.C=CC(C)(C)C.C=CCC(C)(C)C.CC(C)(C)CC1CC1.CC(C)(C)c1cc[nH]c1.CC(C)(C)c1ccc[nH]1.CC(C)(C)c1ccsc1.CC(C)(C)c1cn[nH]c1.CC(C)(C)c1cnc[nH]1.CC(C)(C)c1cnsc1.
What is the InChIKey of 5-tert-butyl-1H-imidazole;4-tert-butyl-1H-pyrazole;2-tert-butyl-1H-pyrrole;3-tert-butyl-1H-pyrrole;4-tert-butyl-1,2-thiazole;3-tert-butylthiophene;3,3-dimethylbut-1-ene;4,4-dimethylpent-1-ene;bis(4,4-dimethylpent-1-yne);2,2-dimethylpropylcyclopropane;methane?
The InChIKey is IDFQMJHKZHRGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H13N.C8H12S.C8H16.2C7H12N2.C7H11NS.C7H14.2C7H12.C6H12.11CH4/c1-8(2,3)7-4-5-9-6-7;1-8(2,3)7-5-4-6-9-7;1-8(2,3)7-4-5-9-6-7;1-8(2,3)6-7-4-5-7;1-7(2,3)6-4-8-5-9-6;2*1-7(2,3)6-4-8-9-5-6;3*1-5-6-7(2,3)4;1-5-6(2,3)4;;;;;;;;;;;/h2*4-6,9H,1-3H3;4-6H,1-3H3;7H,4-6H2,1-3H3;2*4-5H,1-3H3,(H,8,9);4-5H,1-3H3;5H,1,6H2,2-4H3;2*1H,6H2,2-4H3;5H,1H2,2-4H3;11*1H4.
What are the key properties of 5-tert-butyl-1H-imidazole;4-tert-butyl-1H-pyrazole;2-tert-butyl-1H-pyrrole;3-tert-butyl-1H-pyrrole;4-tert-butyl-1,2-thiazole;3-tert-butylthiophene;3,3-dimethylbut-1-ene;4,4-dimethylpent-1-ene;bis(4,4-dimethylpent-1-yne);2,2-dimethylpropylcyclopropane;methane?
5-tert-butyl-1H-imidazole;4-tert-butyl-1H-pyrazole;2-tert-butyl-1H-pyrrole;3-tert-butyl-1H-pyrrole;4-tert-butyl-1,2-thiazole;3-tert-butylthiophene;3,3-dimethylbut-1-ene;4,4-dimethylpent-1-ene;bis(4,4-dimethylpent-1-yne);2,2-dimethylpropylcyclopropane;methane has a molecular weight of 1439.65 g/mol, XLogP of 32.29, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1H-imidazole;4-tert-butyl-1H-pyrazole;2-tert-butyl-1H-pyrrole;3-tert-butyl-1H-pyrrole;4-tert-butyl-1,2-thiazole;3-tert-butylthiophene;3,3-dimethylbut-1-ene;4,4-dimethylpent-1-ene;bis(4,4-dimethylpent-1-yne);2,2-dimethylpropylcyclopropane;methane is sourced from PubChem (CID 158664943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).