4,5-ditert-butyl-1,3-oxazole;2,3-ditert-butylpyridine;3,4-ditert-butylpyridine;4,5-ditert-butylpyrimidine;1H-imidazole

C52H85N7O — CID 159575416

IUPAC4,5-ditert-butyl-1,3-oxazole;2,3-ditert-butylpyridine;3,4-ditert-butylpyridine;4,5-ditert-butylpyrimidine;1H-imidazole
SMILESCC(C)(C)c1cccnc1C(C)(C)C.CC(C)(C)c1ccncc1C(C)(C)C.CC(C)(C)c1cncnc1C(C)(C)C.CC(C)(C)c1ncoc1C(C)(C)C.c1c[nH]cn1
InChIInChI=1S/2C13H21N.C12H20N2.C11H19NO.C3H4N2/c1-12(2,3)10-7-8-14-9-11(10)13(4,5)6;1-12(2,3)10-8-7-9-14-11(10)13(4,5)6;1-11(2,3)9-7-13-8-14-10(9)12(4,5)6;1-10(2,3)8-9(11(4,5)6)13-7-12-8;1-2-5-3-4-1/h2*7-9H,1-6H3;7-8H,1-6H3;7H,1-6H3;1-3H,(H,4,5)
InChIKeyMIIOYOVKFKOTEH-UHFFFAOYSA-N
MW824.30 g/mol
LogP14.10
Rot. Bonds

About 4,5-ditert-butyl-1,3-oxazole;2,3-ditert-butylpyridine;3,4-ditert-butylpyridine;4,5-ditert-butylpyrimidine;1H-imidazole

4,5-ditert-butyl-1,3-oxazole;2,3-ditert-butylpyridine;3,4-ditert-butylpyridine;4,5-ditert-butylpyrimidine;1H-imidazole (PubChem CID 159575416) has the molecular formula C52H85N7O and a molecular weight of 824.30 g/mol. Its IUPAC name is 4,5-ditert-butyl-1,3-oxazole;2,3-ditert-butylpyridine;3,4-ditert-butylpyridine;4,5-ditert-butylpyrimidine;1H-imidazole.

Molecular Properties

Compound Name4,5-ditert-butyl-1,3-oxazole;2,3-ditert-butylpyridine;3,4-ditert-butylpyridine;4,5-ditert-butylpyrimidine;1H-imidazole
PubChem CID159575416
Molecular FormulaC52H85N7O
Molecular Weight824.30 g/mol
Exact Mass823.68
IUPAC Name4,5-ditert-butyl-1,3-oxazole;2,3-ditert-butylpyridine;3,4-ditert-butylpyridine;4,5-ditert-butylpyrimidine;1H-imidazole
SMILESCC(C)(C)c1cccnc1C(C)(C)C.CC(C)(C)c1ccncc1C(C)(C)C.CC(C)(C)c1cncnc1C(C)(C)C.CC(C)(C)c1ncoc1C(C)(C)C.c1c[nH]cn1
InChIInChI=1S/2C13H21N.C12H20N2.C11H19NO.C3H4N2/c1-12(2,3)10-7-8-14-9-11(10)13(4,5)6;1-12(2,3)10-8-7-9-14-11(10)13(4,5)6;1-11(2,3)9-7-13-8-14-10(9)12(4,5)6;1-10(2,3)8-9(11(4,5)6)13-7-12-8;1-2-5-3-4-1/h2*7-9H,1-6H3;7-8H,1-6H3;7H,1-6H3;1-3H,(H,4,5)
InChIKeyMIIOYOVKFKOTEH-UHFFFAOYSA-N
XLogP14.10
TPSA106.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.30
LogP ≤ 514.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4,5-ditert-butyl-1,3-oxazole;2,3-ditert-butylpyridine;3,4-ditert-butylpyridine;4,5-ditert-butylpyrimidine;1H-imidazole with MolForge

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Launch Full Analysis

Related Compounds

5-((4-(2-(4-tert-butylphenyl)-1H-benzo[d]imidazol-4-yl)piperazin-1-yl)methyl)-4-methyloxazole
CID 44573585
5-(3H-imidazo[4,5-c]quinolin-2-yl)-4-methyl-1,3-oxazole
CID 14207863
3,3-dimethyl-6-[4-[5-[5-[5-(2-methylpropyl)-1,3-oxazol-4-yl]-1H-imidazol-2-yl]-2-pyridinyl]phenyl]hexan-2-one
CID 118030449
2-tert-butyl-5-[2-[5-(6-tert-butyl-3-pyridinyl)-1H-imidazol-2-yl]-2-methylpropyl]-1,3-oxazole
CID 134260185
2-tert-butyl-5-[2-[5-(2-tert-butyl-4-pyridinyl)-1H-imidazol-2-yl]-2-methylpropyl]-1,3-oxazole
CID 134536499
N-[4-fluoro-3-[6-(6-methyl-2-pyridinyl)imidazo[1,2-a]pyrimidin-2-yl]phenyl]formamide;2,4,5-trimethyl-1,3-oxazole
CID 144718030
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
bis(1,2-ditert-butylimidazole);4,5-ditert-butyl-1H-imidazole;4,5-ditert-butyl-1,3-oxazole;2,3-ditert-butylpyrazine;bis(2,3-ditert-butylpyridine);1,5-ditert-butyl-1,2,4-triazole
CID 159069356
4,5-ditert-butyl-1-methylimidazole;4,5-ditert-butyl-1,3-oxazole;2,3-ditert-butyl-1H-pyrrole;methane
CID 159386769
Ethane;methane;2-propan-2-yl-1,3-oxazole;4-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine
CID 160566129
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-1,3-oxazole;2,3-ditert-butylpyridine;3,4-ditert-butylpyridine;4,5-ditert-butylpyrimidine;1H-imidazole?
The IUPAC name of 4,5-ditert-butyl-1,3-oxazole;2,3-ditert-butylpyridine;3,4-ditert-butylpyridine;4,5-ditert-butylpyrimidine;1H-imidazole (CID 159575416) is 4,5-ditert-butyl-1,3-oxazole;2,3-ditert-butylpyridine;3,4-ditert-butylpyridine;4,5-ditert-butylpyrimidine;1H-imidazole.
What is the SMILES notation for 4,5-ditert-butyl-1,3-oxazole;2,3-ditert-butylpyridine;3,4-ditert-butylpyridine;4,5-ditert-butylpyrimidine;1H-imidazole?
The canonical SMILES for 4,5-ditert-butyl-1,3-oxazole;2,3-ditert-butylpyridine;3,4-ditert-butylpyridine;4,5-ditert-butylpyrimidine;1H-imidazole is CC(C)(C)c1cccnc1C(C)(C)C.CC(C)(C)c1ccncc1C(C)(C)C.CC(C)(C)c1cncnc1C(C)(C)C.CC(C)(C)c1ncoc1C(C)(C)C.c1c[nH]cn1.
What is the InChIKey of 4,5-ditert-butyl-1,3-oxazole;2,3-ditert-butylpyridine;3,4-ditert-butylpyridine;4,5-ditert-butylpyrimidine;1H-imidazole?
The InChIKey is MIIOYOVKFKOTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H21N.C12H20N2.C11H19NO.C3H4N2/c1-12(2,3)10-7-8-14-9-11(10)13(4,5)6;1-12(2,3)10-8-7-9-14-11(10)13(4,5)6;1-11(2,3)9-7-13-8-14-10(9)12(4,5)6;1-10(2,3)8-9(11(4,5)6)13-7-12-8;1-2-5-3-4-1/h2*7-9H,1-6H3;7-8H,1-6H3;7H,1-6H3;1-3H,(H,4,5).
What are the key properties of 4,5-ditert-butyl-1,3-oxazole;2,3-ditert-butylpyridine;3,4-ditert-butylpyridine;4,5-ditert-butylpyrimidine;1H-imidazole?
4,5-ditert-butyl-1,3-oxazole;2,3-ditert-butylpyridine;3,4-ditert-butylpyridine;4,5-ditert-butylpyrimidine;1H-imidazole has a molecular weight of 824.30 g/mol, XLogP of 14.10, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-ditert-butyl-1,3-oxazole;2,3-ditert-butylpyridine;3,4-ditert-butylpyridine;4,5-ditert-butylpyrimidine;1H-imidazole is sourced from PubChem (CID 159575416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).