2,3-ditert-butylfuran;4,5-ditert-butyl-1-methylpyrazole;4,5-ditert-butyl-1,2-oxazole;2,3-ditert-butylpyridine;4,5-ditert-butyl-1,2-thiazole

C59H101N5O2S — CID 158113191

IUPAC2,3-ditert-butylfuran;4,5-ditert-butyl-1-methylpyrazole;4,5-ditert-butyl-1,2-oxazole;2,3-ditert-butylpyridine;4,5-ditert-butyl-1,2-thiazole
SMILESCC(C)(C)c1cccnc1C(C)(C)C.CC(C)(C)c1ccoc1C(C)(C)C.CC(C)(C)c1cnoc1C(C)(C)C.CC(C)(C)c1cnsc1C(C)(C)C.Cn1ncc(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C13H21N.C12H22N2.C12H20O.C11H19NO.C11H19NS/c1-12(2,3)10-8-7-9-14-11(10)13(4,5)6;1-11(2,3)9-8-13-14(7)10(9)12(4,5)6;1-11(2,3)9-7-8-13-10(9)12(4,5)6;2*1-10(2,3)8-7-12-13-9(8)11(4,5)6/h7-9H,1-6H3;8H,1-7H3;7-8H,1-6H3;2*7H,1-6H3
InChIKeyFQRLPPCPJNRRLW-UHFFFAOYSA-N
MW944.56 g/mol
LogP17.57
Rot. Bonds

About 2,3-ditert-butylfuran;4,5-ditert-butyl-1-methylpyrazole;4,5-ditert-butyl-1,2-oxazole;2,3-ditert-butylpyridine;4,5-ditert-butyl-1,2-thiazole

2,3-ditert-butylfuran;4,5-ditert-butyl-1-methylpyrazole;4,5-ditert-butyl-1,2-oxazole;2,3-ditert-butylpyridine;4,5-ditert-butyl-1,2-thiazole (PubChem CID 158113191) has the molecular formula C59H101N5O2S and a molecular weight of 944.56 g/mol. Its IUPAC name is 2,3-ditert-butylfuran;4,5-ditert-butyl-1-methylpyrazole;4,5-ditert-butyl-1,2-oxazole;2,3-ditert-butylpyridine;4,5-ditert-butyl-1,2-thiazole.

Molecular Properties

Compound Name2,3-ditert-butylfuran;4,5-ditert-butyl-1-methylpyrazole;4,5-ditert-butyl-1,2-oxazole;2,3-ditert-butylpyridine;4,5-ditert-butyl-1,2-thiazole
PubChem CID158113191
Molecular FormulaC59H101N5O2S
Molecular Weight944.56 g/mol
Exact Mass943.77
IUPAC Name2,3-ditert-butylfuran;4,5-ditert-butyl-1-methylpyrazole;4,5-ditert-butyl-1,2-oxazole;2,3-ditert-butylpyridine;4,5-ditert-butyl-1,2-thiazole
SMILESCC(C)(C)c1cccnc1C(C)(C)C.CC(C)(C)c1ccoc1C(C)(C)C.CC(C)(C)c1cnoc1C(C)(C)C.CC(C)(C)c1cnsc1C(C)(C)C.Cn1ncc(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C13H21N.C12H22N2.C12H20O.C11H19NO.C11H19NS/c1-12(2,3)10-8-7-9-14-11(10)13(4,5)6;1-11(2,3)9-8-13-14(7)10(9)12(4,5)6;1-11(2,3)9-7-8-13-10(9)12(4,5)6;2*1-10(2,3)8-7-12-13-9(8)11(4,5)6/h7-9H,1-6H3;8H,1-7H3;7-8H,1-6H3;2*7H,1-6H3
InChIKeyFQRLPPCPJNRRLW-UHFFFAOYSA-N
XLogP17.57
TPSA82.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.56
LogP ≤ 517.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2,3-ditert-butylfuran;4,5-ditert-butyl-1-methylpyrazole;4,5-ditert-butyl-1,2-oxazole;2,3-ditert-butylpyridine;4,5-ditert-butyl-1,2-thiazole with MolForge

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Launch Full Analysis

Related Compounds

4-(3-{1-[(5-methyl-3-isoxazolyl)methyl]-1H-pyrazol-3-yl}phenyl)furo[3,2-c]pyridine
CID 28391274
3,5-diethyl-4-propan-2-yl-2H-pyrrole;1,3-dimethyl-2-propan-2-ylcyclopenta-1,3-diene;2,4-dimethyl-3-propan-2-ylfuran;1,3-dimethyl-5-propan-2-ylpyrazole;tris(3,5-dimethyl-4-propan-2-yl-2H-pyrrole);5-ethyl-3-methyl-4-propan-2-yl-2H-pyrrole;3-methyl-1,5-di(propan-2-yl)pyrazole;4-(3-methyl-5-propan-2-ylpyrazol-1-yl)pyridine;3-methyl-4-propan-2-yl-5-(trifluoromethyl)-1,2-oxazole;1-methyl-5-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 158865883
1-Tert-butyl-2-benzofuran;3-tert-butyl-1,2-benzothiazole;3-tert-butyl-2,1-benzothiazole;3-tert-butyl-1,2-benzoxazole;3-tert-butyl-2,1-benzoxazole;1-tert-butylindolizine;3-tert-butyl-1-methylindazole;3-tert-butyl-2-methylindazole;3-tert-butyl-1-methylindole;1-tert-butyl-2-methylisoindole
CID 157585003
2,3-Ditert-butylfuran;4,5-ditert-butyl-1-methylpyrazole;4,5-ditert-butyl-1,2-oxazole;4,5-ditert-butyl-1,2-thiazole;2,3-ditert-butylthiophene
CID 157639948
2-tert-butylfuran;3-tert-butyl-1,2-oxazole;1-tert-butylpyrazole;ethane;methane;2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 158003471
tert-butylbenzene;1-tert-butylcyclopenta-1,3-diene;tris(2-tert-butylcyclopenta-1,3-diene);bis(2-tert-butylfuran);3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;2-tert-butylpyridine;5-tert-butyl-3H-pyrrole;2-tert-butylthiophene
CID 158273706
2,5-ditert-butylfuran;3,5-ditert-butyl-1,2-oxazole;3,5-ditert-butyl-1H-pyrazole;bis(2,5-ditert-butylpyridine)
CID 158289466
Bis(1,4-dimethylpyrazole);1,2-dimethylpyrrole;ethane;bis(2-methylfuran);4-methyl-1,2-oxazole;5-methyl-1,2-oxazole;1-methylpyrazole;3-methyl-1,2-thiazole;bis(2-methylthiophene)
CID 158744874
2-tert-butylfuran;3-tert-butyl-1,2-oxazole;1-tert-butylpyrazole;ethane;2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 160043367
1,2-Dimethylpyrrole;ethane;bis(2-methylfuran);bis(3-methylfuran);5-methyl-1,2-oxazole;bis(1-methylpyrazole);1-methylpyrrole;3-methyl-1,2-thiazole;bis(2-methylthiophene);bis(3-methylthiophene)
CID 161762910
2-tert-butylfuran;3-tert-butyl-1,2-oxazole;1-tert-butylpyrazole;ethane;methane;2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 162209880
2-tert-butyl-5-methyl-1,3,4-thiadiazole;1-(5-tert-butyl-1,2-oxazol-3-yl)-N,N-dimethylmethanamine;1,5-dimethyl-4-propan-2-ylpyrazole;2-methyl-3-propan-2-ylfuran;4-methyl-1-propan-2-ylpyrazole;2-methyl-4-propan-2-ylpyridine;1-propan-2-ylpyrazole;4-propan-2-ylpyridine
CID 162238165

Frequently Asked Questions

What is the IUPAC name of 2,3-ditert-butylfuran;4,5-ditert-butyl-1-methylpyrazole;4,5-ditert-butyl-1,2-oxazole;2,3-ditert-butylpyridine;4,5-ditert-butyl-1,2-thiazole?
The IUPAC name of 2,3-ditert-butylfuran;4,5-ditert-butyl-1-methylpyrazole;4,5-ditert-butyl-1,2-oxazole;2,3-ditert-butylpyridine;4,5-ditert-butyl-1,2-thiazole (CID 158113191) is 2,3-ditert-butylfuran;4,5-ditert-butyl-1-methylpyrazole;4,5-ditert-butyl-1,2-oxazole;2,3-ditert-butylpyridine;4,5-ditert-butyl-1,2-thiazole.
What is the SMILES notation for 2,3-ditert-butylfuran;4,5-ditert-butyl-1-methylpyrazole;4,5-ditert-butyl-1,2-oxazole;2,3-ditert-butylpyridine;4,5-ditert-butyl-1,2-thiazole?
The canonical SMILES for 2,3-ditert-butylfuran;4,5-ditert-butyl-1-methylpyrazole;4,5-ditert-butyl-1,2-oxazole;2,3-ditert-butylpyridine;4,5-ditert-butyl-1,2-thiazole is CC(C)(C)c1cccnc1C(C)(C)C.CC(C)(C)c1ccoc1C(C)(C)C.CC(C)(C)c1cnoc1C(C)(C)C.CC(C)(C)c1cnsc1C(C)(C)C.Cn1ncc(C(C)(C)C)c1C(C)(C)C.
What is the InChIKey of 2,3-ditert-butylfuran;4,5-ditert-butyl-1-methylpyrazole;4,5-ditert-butyl-1,2-oxazole;2,3-ditert-butylpyridine;4,5-ditert-butyl-1,2-thiazole?
The InChIKey is FQRLPPCPJNRRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N.C12H22N2.C12H20O.C11H19NO.C11H19NS/c1-12(2,3)10-8-7-9-14-11(10)13(4,5)6;1-11(2,3)9-8-13-14(7)10(9)12(4,5)6;1-11(2,3)9-7-8-13-10(9)12(4,5)6;2*1-10(2,3)8-7-12-13-9(8)11(4,5)6/h7-9H,1-6H3;8H,1-7H3;7-8H,1-6H3;2*7H,1-6H3.
What are the key properties of 2,3-ditert-butylfuran;4,5-ditert-butyl-1-methylpyrazole;4,5-ditert-butyl-1,2-oxazole;2,3-ditert-butylpyridine;4,5-ditert-butyl-1,2-thiazole?
2,3-ditert-butylfuran;4,5-ditert-butyl-1-methylpyrazole;4,5-ditert-butyl-1,2-oxazole;2,3-ditert-butylpyridine;4,5-ditert-butyl-1,2-thiazole has a molecular weight of 944.56 g/mol, XLogP of 17.57, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-ditert-butylfuran;4,5-ditert-butyl-1-methylpyrazole;4,5-ditert-butyl-1,2-oxazole;2,3-ditert-butylpyridine;4,5-ditert-butyl-1,2-thiazole is sourced from PubChem (CID 158113191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).