2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;bis(2-tert-butyl-1H-pyrrole);5-tert-butyl-2H-tetrazole;bis(2-tert-butyl-1,3-thiazole);methane

C53H97N11OS2 — CID 158765651

IUPAC2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;bis(2-tert-butyl-1H-pyrrole);5-tert-butyl-2H-tetrazole;bis(2-tert-butyl-1,3-thiazole);methane
SMILESC.C.C.C.CC(C)(C)c1ccc[nH]1.CC(C)(C)c1ccc[nH]1.CC(C)(C)c1ncc[nH]1.CC(C)(C)c1ncco1.CC(C)(C)c1nccs1.CC(C)(C)c1nccs1.CC(C)(C)c1nn[nH]n1
InChIInChI=1S/2C8H13N.C7H12N2.C7H11NO.2C7H11NS.C5H10N4.4CH4/c2*1-8(2,3)7-5-4-6-9-7;4*1-7(2,3)6-8-4-5-9-6;1-5(2,3)4-6-8-9-7-4;;;;/h2*4-6,9H,1-3H3;4-5H,1-3H3,(H,8,9);3*4-5H,1-3H3;1-3H3,(H,6,7,8,9);4*1H4
InChIKeyIPFMDQKKMFNOIJ-UHFFFAOYSA-N
MW968.57 g/mol
LogP16.23
Rot. Bonds

About 2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;bis(2-tert-butyl-1H-pyrrole);5-tert-butyl-2H-tetrazole;bis(2-tert-butyl-1,3-thiazole);methane

2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;bis(2-tert-butyl-1H-pyrrole);5-tert-butyl-2H-tetrazole;bis(2-tert-butyl-1,3-thiazole);methane (PubChem CID 158765651) has the molecular formula C53H97N11OS2 and a molecular weight of 968.57 g/mol. Its IUPAC name is 2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;bis(2-tert-butyl-1H-pyrrole);5-tert-butyl-2H-tetrazole;bis(2-tert-butyl-1,3-thiazole);methane.

Molecular Properties

Compound Name2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;bis(2-tert-butyl-1H-pyrrole);5-tert-butyl-2H-tetrazole;bis(2-tert-butyl-1,3-thiazole);methane
PubChem CID158765651
Molecular FormulaC53H97N11OS2
Molecular Weight968.57 g/mol
Exact Mass967.73
IUPAC Name2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;bis(2-tert-butyl-1H-pyrrole);5-tert-butyl-2H-tetrazole;bis(2-tert-butyl-1,3-thiazole);methane
SMILESC.C.C.C.CC(C)(C)c1ccc[nH]1.CC(C)(C)c1ccc[nH]1.CC(C)(C)c1ncc[nH]1.CC(C)(C)c1ncco1.CC(C)(C)c1nccs1.CC(C)(C)c1nccs1.CC(C)(C)c1nn[nH]n1
InChIInChI=1S/2C8H13N.C7H12N2.C7H11NO.2C7H11NS.C5H10N4.4CH4/c2*1-8(2,3)7-5-4-6-9-7;4*1-7(2,3)6-8-4-5-9-6;1-5(2,3)4-6-8-9-7-4;;;;/h2*4-6,9H,1-3H3;4-5H,1-3H3,(H,8,9);3*4-5H,1-3H3;1-3H3,(H,6,7,8,9);4*1H4
InChIKeyIPFMDQKKMFNOIJ-UHFFFAOYSA-N
XLogP16.23
TPSA166.53 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500968.57
LogP ≤ 516.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;bis(2-tert-butyl-1H-pyrrole);5-tert-butyl-2H-tetrazole;bis(2-tert-butyl-1,3-thiazole);methane with MolForge

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Launch Full Analysis

Related Compounds

2-[1-(1H-imidazol-2-yl)-1-(1H-pyrrol-2-yl)-4-(2H-tetrazol-5-yl)-5-(2H-triazol-4-yl)-1,3-thiazol-2-yl]-1,3-oxazole
CID 140987812
2-[6-(1H-imidazol-2-yl)-2-pyridin-2-yl-3-(1H-pyrrol-2-yl)-4-(2H-tetrazol-5-yl)-1-(1,3-thiazol-2-yl)-5-(2H-triazol-4-yl)-4H-pyrimidin-2-yl]-1,3-oxazole
CID 141050925
2-[4-(1H-imidazol-2-yl)-1-(1H-pyrrol-2-yl)-6-(2H-tetrazol-5-yl)-3-(1,3-thiazol-2-yl)-6-thiophen-2-yl-5-(2H-triazol-4-yl)-2-pyridinyl]-1,3-oxazole
CID 141050940
2-[3-(1H-imidazol-2-yl)-4-(1H-pyrazol-5-yl)-5-(1H-pyrrol-2-yl)-2-(1,3-thiazol-2-yl)-5-(5-thiophen-2-yl-2H-triazol-4-yl)tetrazolidin-1-yl]-1,3-oxazole
CID 141050956
4-[5-(1H-imidazol-2-yl)-1-(1,3-oxazol-2-yl)-1-pyridin-2-yl-1-(1H-pyrrol-2-yl)-4-(1,3-thiazol-2-yl)thiadiazol-1-yl]oxadiazole
CID 141142198
methane;2-propan-2-ylcyclopentan-1-one;2-propan-2-yl-1H-imidazole;4-propan-2-yloxane;bis(2-propan-2-yl-1,3-oxazole);2-propan-2-ylpyrazine;5-propan-2-yl-1H-pyrazole;2-propan-2-yl-1H-pyrrole;5-propan-2-yl-2H-pyrrole;bis(2-propan-2-yl-1,3-thiazole)
CID 157171930
3,5-dimethyl-4-propan-2-yl-1H-pyrazole;2-propan-2-yl-1H-imidazole;2-propan-2-yl-1,3-oxazole;bis(2-propan-2-ylpyridine);2-propan-2-yl-1,3-thiazole
CID 157542792
1-tert-butylimidazole;2-tert-butyl-1H-imidazole;5-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;2-tert-butyl-1H-pyrrole;bis(2-tert-butyl-1,3-thiazole);5-tert-butyl-1H-1,2,4-triazole
CID 157645029
ethane;2-propan-2-yl-1H-imidazole;2-propan-2-yl-1,3,4-oxadiazole;5-propan-2-yl-1,2,4-oxadiazole;2-propan-2-yl-1,3-oxazole;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;2-propan-2-ylpyrimidine;5-propan-2-yl-2H-tetrazole;2-propan-2-yl-1,3,4-thiadiazole;5-propan-2-yl-1,2,4-thiadiazole;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1H-1,2,4-triazole
CID 157678284
2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;1-tert-butylpyrrole;bis(2-tert-butyl-1H-pyrrole);bis(2-tert-butyl-1,3-thiazole);5-tert-butyl-1H-1,2,4-triazole;methane
CID 157776441
2-propan-2-yl-1H-imidazole;2-propan-2-yl-1,3,4-oxadiazole;5-propan-2-yl-1,2,4-oxadiazole;2-propan-2-yl-1,3-oxazole;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;2-propan-2-ylpyrimidine;5-propan-2-yl-2H-tetrazole;2-propan-2-yl-1,3,4-thiadiazole;5-propan-2-yl-1,2,4-thiadiazole;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1H-1,2,4-triazole
CID 157801613
2-methylpropane;1-propan-2-ylimidazole;5-propan-2-yl-1H-imidazole;5-propan-2-yl-1,3-oxazole;1-propan-2-ylpyrazole;4-propan-2-yl-1H-pyrazole;2-propan-2-yl-1,3-thiazole;1-propan-2-yl-1,2,4-triazole;4-propan-2-yl-2H-triazole;pyridine
CID 157854875

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;bis(2-tert-butyl-1H-pyrrole);5-tert-butyl-2H-tetrazole;bis(2-tert-butyl-1,3-thiazole);methane?
The IUPAC name of 2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;bis(2-tert-butyl-1H-pyrrole);5-tert-butyl-2H-tetrazole;bis(2-tert-butyl-1,3-thiazole);methane (CID 158765651) is 2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;bis(2-tert-butyl-1H-pyrrole);5-tert-butyl-2H-tetrazole;bis(2-tert-butyl-1,3-thiazole);methane.
What is the SMILES notation for 2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;bis(2-tert-butyl-1H-pyrrole);5-tert-butyl-2H-tetrazole;bis(2-tert-butyl-1,3-thiazole);methane?
The canonical SMILES for 2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;bis(2-tert-butyl-1H-pyrrole);5-tert-butyl-2H-tetrazole;bis(2-tert-butyl-1,3-thiazole);methane is C.C.C.C.CC(C)(C)c1ccc[nH]1.CC(C)(C)c1ccc[nH]1.CC(C)(C)c1ncc[nH]1.CC(C)(C)c1ncco1.CC(C)(C)c1nccs1.CC(C)(C)c1nccs1.CC(C)(C)c1nn[nH]n1.
What is the InChIKey of 2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;bis(2-tert-butyl-1H-pyrrole);5-tert-butyl-2H-tetrazole;bis(2-tert-butyl-1,3-thiazole);methane?
The InChIKey is IPFMDQKKMFNOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H13N.C7H12N2.C7H11NO.2C7H11NS.C5H10N4.4CH4/c2*1-8(2,3)7-5-4-6-9-7;4*1-7(2,3)6-8-4-5-9-6;1-5(2,3)4-6-8-9-7-4;;;;/h2*4-6,9H,1-3H3;4-5H,1-3H3,(H,8,9);3*4-5H,1-3H3;1-3H3,(H,6,7,8,9);4*1H4.
What are the key properties of 2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;bis(2-tert-butyl-1H-pyrrole);5-tert-butyl-2H-tetrazole;bis(2-tert-butyl-1,3-thiazole);methane?
2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;bis(2-tert-butyl-1H-pyrrole);5-tert-butyl-2H-tetrazole;bis(2-tert-butyl-1,3-thiazole);methane has a molecular weight of 968.57 g/mol, XLogP of 16.23, 0 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;bis(2-tert-butyl-1H-pyrrole);5-tert-butyl-2H-tetrazole;bis(2-tert-butyl-1,3-thiazole);methane is sourced from PubChem (CID 158765651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).