4,5-ditert-butyl-1-methylimidazole;4,5-ditert-butyl-1,3-oxazole;2,3-ditert-butyl-1H-pyrrole;methane

C38H74N4O — CID 159386769

IUPAC4,5-ditert-butyl-1-methylimidazole;4,5-ditert-butyl-1,3-oxazole;2,3-ditert-butyl-1H-pyrrole;methane
SMILESC.C.C.CC(C)(C)c1cc[nH]c1C(C)(C)C.CC(C)(C)c1ncoc1C(C)(C)C.Cn1cnc(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C12H22N2.C12H21N.C11H19NO.3CH4/c1-11(2,3)9-10(12(4,5)6)14(7)8-13-9;1-11(2,3)9-7-8-13-10(9)12(4,5)6;1-10(2,3)8-9(11(4,5)6)13-7-12-8;;;/h8H,1-7H3;7-8,13H,1-6H3;7H,1-6H3;3*1H4
InChIKeyLLPCGFZARMKAMY-UHFFFAOYSA-N
MW603.04 g/mol
LogP11.80
Rot. Bonds

About 4,5-ditert-butyl-1-methylimidazole;4,5-ditert-butyl-1,3-oxazole;2,3-ditert-butyl-1H-pyrrole;methane

4,5-ditert-butyl-1-methylimidazole;4,5-ditert-butyl-1,3-oxazole;2,3-ditert-butyl-1H-pyrrole;methane (PubChem CID 159386769) has the molecular formula C38H74N4O and a molecular weight of 603.04 g/mol. Its IUPAC name is 4,5-ditert-butyl-1-methylimidazole;4,5-ditert-butyl-1,3-oxazole;2,3-ditert-butyl-1H-pyrrole;methane.

Molecular Properties

Compound Name4,5-ditert-butyl-1-methylimidazole;4,5-ditert-butyl-1,3-oxazole;2,3-ditert-butyl-1H-pyrrole;methane
PubChem CID159386769
Molecular FormulaC38H74N4O
Molecular Weight603.04 g/mol
Exact Mass602.59
IUPAC Name4,5-ditert-butyl-1-methylimidazole;4,5-ditert-butyl-1,3-oxazole;2,3-ditert-butyl-1H-pyrrole;methane
SMILESC.C.C.CC(C)(C)c1cc[nH]c1C(C)(C)C.CC(C)(C)c1ncoc1C(C)(C)C.Cn1cnc(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C12H22N2.C12H21N.C11H19NO.3CH4/c1-11(2,3)9-10(12(4,5)6)14(7)8-13-9;1-11(2,3)9-7-8-13-10(9)12(4,5)6;1-10(2,3)8-9(11(4,5)6)13-7-12-8;;;/h8H,1-7H3;7-8,13H,1-6H3;7H,1-6H3;3*1H4
InChIKeyLLPCGFZARMKAMY-UHFFFAOYSA-N
XLogP11.80
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.04
LogP ≤ 511.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,2-ditert-butylcyclopenta-1,3-diene;4,5-ditert-butyl-1H-imidazole;bis(4,5-ditert-butyl-1,3-oxazole);2,3-ditert-butyl-1H-pyrrole;3,4-ditert-butyl-2H-pyrrole;3,4-ditert-butyl-1,2,5-thiadiazole;methane
CID 157159563
4,5-ditert-butyl-1-methylimidazole;4,5-ditert-butyl-1,3-oxazole;2,3-ditert-butyl-1H-pyrrole
CID 157360084
4,5-ditert-butyl-1-methylimidazole;4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-1,3-oxazole;2,3-ditert-butyl-1H-pyrrole
CID 157464035
4,5-ditert-butyl-1,3-oxazole;2,3-ditert-butylpyridine;3,4-ditert-butylpyridine;4,5-ditert-butylpyrimidine;1H-imidazole
CID 159575416
4,5-ditert-butyl-1H-imidazole;bis(4,5-ditert-butyl-1,3-oxazole);4,5-ditert-butyl-1H-pyrazole;bis(2,3-ditert-butyl-1H-pyrrole);3,4-ditert-butyl-1,2,5-thiadiazole;methane
CID 160341572
1,2-ditert-butylcyclopenta-1,3-diene;4,5-ditert-butyl-1H-imidazole;bis(4,5-ditert-butyl-1,3-oxazole);2,3-ditert-butyl-1H-pyrrole;3,4-ditert-butyl-2H-pyrrole;3,4-ditert-butyl-1,2,5-thiadiazole
CID 160822651
4,5-ditert-butyl-1H-imidazole;bis(4,5-ditert-butyl-1,3-oxazole);4,5-ditert-butyl-1H-pyrazole;bis(2,3-ditert-butyl-1H-pyrrole);3,4-ditert-butyl-1,2,5-thiadiazole
CID 161775852
5-tert-butyl-4-ethenyl-1H-imidazole;5-tert-butyl-4-ethenyl-1,3-oxazole;4-tert-butyl-2-ethenylpyridine;4-tert-butyl-5-ethenyl-3H-pyrrole;5-tert-butyl-4-ethenyl-1,2-thiazole
CID 162063781
5-[1-[4-[1-(5-tert-butyl-1H-pyrrol-2-yl)-2-methylpropan-2-yl]imidazol-1-yl]-2-methylpropan-2-yl]-1,3-oxazol-3-ium
CID 164108756
5-[1-[4-[1-(5-tert-butyl-1H-pyrrol-3-yl)-2-methylpropan-2-yl]imidazol-1-yl]-2-methylpropan-2-yl]-1,3-oxazole
CID 169912441
3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,2-dimethyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 109843034
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-1-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 109843850

Frequently Asked Questions

What is the IUPAC name of 4,5-ditert-butyl-1-methylimidazole;4,5-ditert-butyl-1,3-oxazole;2,3-ditert-butyl-1H-pyrrole;methane?
The IUPAC name of 4,5-ditert-butyl-1-methylimidazole;4,5-ditert-butyl-1,3-oxazole;2,3-ditert-butyl-1H-pyrrole;methane (CID 159386769) is 4,5-ditert-butyl-1-methylimidazole;4,5-ditert-butyl-1,3-oxazole;2,3-ditert-butyl-1H-pyrrole;methane.
What is the SMILES notation for 4,5-ditert-butyl-1-methylimidazole;4,5-ditert-butyl-1,3-oxazole;2,3-ditert-butyl-1H-pyrrole;methane?
The canonical SMILES for 4,5-ditert-butyl-1-methylimidazole;4,5-ditert-butyl-1,3-oxazole;2,3-ditert-butyl-1H-pyrrole;methane is C.C.C.CC(C)(C)c1cc[nH]c1C(C)(C)C.CC(C)(C)c1ncoc1C(C)(C)C.Cn1cnc(C(C)(C)C)c1C(C)(C)C.
What is the InChIKey of 4,5-ditert-butyl-1-methylimidazole;4,5-ditert-butyl-1,3-oxazole;2,3-ditert-butyl-1H-pyrrole;methane?
The InChIKey is LLPCGFZARMKAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2.C12H21N.C11H19NO.3CH4/c1-11(2,3)9-10(12(4,5)6)14(7)8-13-9;1-11(2,3)9-7-8-13-10(9)12(4,5)6;1-10(2,3)8-9(11(4,5)6)13-7-12-8;;;/h8H,1-7H3;7-8,13H,1-6H3;7H,1-6H3;3*1H4.
What are the key properties of 4,5-ditert-butyl-1-methylimidazole;4,5-ditert-butyl-1,3-oxazole;2,3-ditert-butyl-1H-pyrrole;methane?
4,5-ditert-butyl-1-methylimidazole;4,5-ditert-butyl-1,3-oxazole;2,3-ditert-butyl-1H-pyrrole;methane has a molecular weight of 603.04 g/mol, XLogP of 11.80, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-ditert-butyl-1-methylimidazole;4,5-ditert-butyl-1,3-oxazole;2,3-ditert-butyl-1H-pyrrole;methane is sourced from PubChem (CID 159386769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).