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

C47H83N5O2 — CID 157464035

IUPAC4,5-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
SMILESCC(C)(C)c1cc[nH]c1C(C)(C)C.CC(C)(C)c1ncoc1C(C)(C)C.Cc1noc(C(C)(C)C)c1C(C)(C)C.Cn1cnc(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C12H22N2.C12H21NO.C12H21N.C11H19NO/c1-11(2,3)9-10(12(4,5)6)14(7)8-13-9;1-8-9(11(2,3)4)10(14-13-8)12(5,6)7;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;1-7H3;7-8,13H,1-6H3;7H,1-6H3
InChIKeyBUGMBMVSDYLHIO-UHFFFAOYSA-N
MW750.21 g/mol
LogP13.47
Rot. Bonds

About 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

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 (PubChem CID 157464035) has the molecular formula C47H83N5O2 and a molecular weight of 750.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,5-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
PubChem CID157464035
Molecular FormulaC47H83N5O2
Molecular Weight750.21 g/mol
Exact Mass749.65
IUPAC Name4,5-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
SMILESCC(C)(C)c1cc[nH]c1C(C)(C)C.CC(C)(C)c1ncoc1C(C)(C)C.Cc1noc(C(C)(C)C)c1C(C)(C)C.Cn1cnc(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C12H22N2.C12H21NO.C12H21N.C11H19NO/c1-11(2,3)9-10(12(4,5)6)14(7)8-13-9;1-8-9(11(2,3)4)10(14-13-8)12(5,6)7;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;1-7H3;7-8,13H,1-6H3;7H,1-6H3
InChIKeyBUGMBMVSDYLHIO-UHFFFAOYSA-N
XLogP13.47
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.21
LogP ≤ 513.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

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
1,2-Ditert-butylcyclopenta-1,3-diene;4,5-ditert-butyl-1-methylimidazole;4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-1,3-oxazole
CID 157959875
bis(2-tert-butylcyclopenta-1,3-diene);tetrakis(2-tert-butylfuran);tetrakis(3-tert-butylfuran);bis(2-tert-butyl-1H-imidazole);5-tert-butyl-1H-imidazole;hexakis(2-tert-butyl-1,3-oxazole);bis(4-tert-butyl-1,2-oxazole);hexakis(4-tert-butyl-1,3-oxazole);bis(5-tert-butyl-1,3-oxazole);tetrakis(2-tert-butyl-1H-pyrrole);bis(3-tert-butyl-1H-pyrrole);5-tert-butyl-3H-pyrrole;methane
CID 158723208
5,6-ditert-butyl-4-methoxy-2,3-dihydropyran-4-ol;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 158933338
4,5-ditert-butyl-1-methylimidazole;4,5-ditert-butyl-1,3-oxazole;2,3-ditert-butyl-1H-pyrrole;methane
CID 159386769
bis(2-tert-butylcyclopenta-1,3-diene);tris(2-tert-butylfuran);tris(3-tert-butylfuran);bis(2-tert-butyl-1H-imidazole);5-tert-butyl-1H-imidazole;hexakis(2-tert-butyl-1,3-oxazole);bis(4-tert-butyl-1,2-oxazole);pentakis(4-tert-butyl-1,3-oxazole);bis(5-tert-butyl-1,3-oxazole);tetrakis(2-tert-butyl-1H-pyrrole);bis(3-tert-butyl-1H-pyrrole);5-tert-butyl-3H-pyrrole
CID 159742078
1-tert-butylcyclopenta-1,3-diene;1-tert-butylimidazole;2-tert-butyl-1H-imidazole;5-tert-butyl-1H-imidazole;bis(5-tert-butyl-4H-imidazole);3-tert-butyl-1,2,4-oxadiazole;5-tert-butyl-1,2,4-oxadiazole;bis(2-tert-butyl-1,3-oxazole);3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,2-oxazole;5-tert-butyl-1,3-oxazole;3-tert-butyl-1H-pyrrole;3-tert-butyl-2H-pyrrole;1-tert-butyltriazole;4-tert-butyl-2H-triazole;methane
CID 159877118
bis(2-tert-butylcyclopenta-1,3-diene);tris(2-tert-butylfuran);tris(3-tert-butylfuran);bis(2-tert-butyl-1H-imidazole);5-tert-butyl-1H-imidazole;hexakis(2-tert-butyl-1,3-oxazole);bis(4-tert-butyl-1,2-oxazole);hexakis(4-tert-butyl-1,3-oxazole);bis(5-tert-butyl-1,3-oxazole);tetrakis(2-tert-butyl-1H-pyrrole);bis(3-tert-butyl-1H-pyrrole);5-tert-butyl-3H-pyrrole
CID 159974301
2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-2-ethynyl-1H-imidazole;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;2-tert-butyl-5-ethynyl-1H-pyrrole;3-tert-butyl-5-ethynyl-2H-pyrrole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole)
CID 160525708
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc[nH]c1C(C)(C)C.CC(C)(C)c1ncoc1C(C)(C)C.Cc1noc(C(C)(C)C)c1C(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-3-methyl-1,2-oxazole;4,5-ditert-butyl-1,3-oxazole;2,3-ditert-butyl-1H-pyrrole?
The InChIKey is BUGMBMVSDYLHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2.C12H21NO.C12H21N.C11H19NO/c1-11(2,3)9-10(12(4,5)6)14(7)8-13-9;1-8-9(11(2,3)4)10(14-13-8)12(5,6)7;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;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-3-methyl-1,2-oxazole;4,5-ditert-butyl-1,3-oxazole;2,3-ditert-butyl-1H-pyrrole?
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 has a molecular weight of 750.21 g/mol, XLogP of 13.47, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157464035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).