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

C35H62N4O — CID 157360084

IUPAC4,5-ditert-butyl-1-methylimidazole;4,5-ditert-butyl-1,3-oxazole;2,3-ditert-butyl-1H-pyrrole
SMILESCC(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/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
InChIKeyBINOSEQMAOLWSV-UHFFFAOYSA-N
MW554.91 g/mol
LogP9.89
Rot. Bonds

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

4,5-ditert-butyl-1-methylimidazole;4,5-ditert-butyl-1,3-oxazole;2,3-ditert-butyl-1H-pyrrole (PubChem CID 157360084) has the molecular formula C35H62N4O and a molecular weight of 554.91 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.

Molecular Properties

Compound Name4,5-ditert-butyl-1-methylimidazole;4,5-ditert-butyl-1,3-oxazole;2,3-ditert-butyl-1H-pyrrole
PubChem CID157360084
Molecular FormulaC35H62N4O
Molecular Weight554.91 g/mol
Exact Mass554.49
IUPAC Name4,5-ditert-butyl-1-methylimidazole;4,5-ditert-butyl-1,3-oxazole;2,3-ditert-butyl-1H-pyrrole
SMILESCC(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/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
InChIKeyBINOSEQMAOLWSV-UHFFFAOYSA-N
XLogP9.89
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.91
LogP ≤ 59.89
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-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-methylimidazole;4,5-ditert-butyl-1,3-oxazole;2,3-ditert-butyl-1H-pyrrole;methane
CID 159386769
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?
The IUPAC name of 4,5-ditert-butyl-1-methylimidazole;4,5-ditert-butyl-1,3-oxazole;2,3-ditert-butyl-1H-pyrrole (CID 157360084) is 4,5-ditert-butyl-1-methylimidazole;4,5-ditert-butyl-1,3-oxazole;2,3-ditert-butyl-1H-pyrrole.
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?
The canonical SMILES for 4,5-ditert-butyl-1-methylimidazole;4,5-ditert-butyl-1,3-oxazole;2,3-ditert-butyl-1H-pyrrole is 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?
The InChIKey is BINOSEQMAOLWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2.C12H21N.C11H19NO/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.
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?
4,5-ditert-butyl-1-methylimidazole;4,5-ditert-butyl-1,3-oxazole;2,3-ditert-butyl-1H-pyrrole has a molecular weight of 554.91 g/mol, XLogP of 9.89, 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 is sourced from PubChem (CID 157360084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).