3-tert-butyl-2-methylfuran;3-tert-butyl-4-methyl-1,2-oxazole;5-tert-butyl-4-methyl-1H-pyrazole;bis(4-tert-butyl-5-methyl-3H-pyrrole);3-tert-butyl-2-methylthiophene

C52H85N5O2S — CID 158631616

IUPAC3-tert-butyl-2-methylfuran;3-tert-butyl-4-methyl-1,2-oxazole;5-tert-butyl-4-methyl-1H-pyrazole;bis(4-tert-butyl-5-methyl-3H-pyrrole);3-tert-butyl-2-methylthiophene
SMILESCC1=C(C(C)(C)C)CC=N1.CC1=C(C(C)(C)C)CC=N1.Cc1cn[nH]c1C(C)(C)C.Cc1conc1C(C)(C)C.Cc1occc1C(C)(C)C.Cc1sccc1C(C)(C)C
InChIInChI=1S/2C9H15N.C9H14O.C9H14S.C8H14N2.C8H13NO/c4*1-7-8(5-6-10-7)9(2,3)4;1-6-5-9-10-7(6)8(2,3)4;1-6-5-10-9-7(6)8(2,3)4/h2*6H,5H2,1-4H3;2*5-6H,1-4H3;5H,1-4H3,(H,9,10);5H,1-4H3
InChIKeyHZGOTIVWIYASTC-UHFFFAOYSA-N
MW844.35 g/mol
LogP16.10
Rot. Bonds

About 3-tert-butyl-2-methylfuran;3-tert-butyl-4-methyl-1,2-oxazole;5-tert-butyl-4-methyl-1H-pyrazole;bis(4-tert-butyl-5-methyl-3H-pyrrole);3-tert-butyl-2-methylthiophene

3-tert-butyl-2-methylfuran;3-tert-butyl-4-methyl-1,2-oxazole;5-tert-butyl-4-methyl-1H-pyrazole;bis(4-tert-butyl-5-methyl-3H-pyrrole);3-tert-butyl-2-methylthiophene (PubChem CID 158631616) has the molecular formula C52H85N5O2S and a molecular weight of 844.35 g/mol. Its IUPAC name is 3-tert-butyl-2-methylfuran;3-tert-butyl-4-methyl-1,2-oxazole;5-tert-butyl-4-methyl-1H-pyrazole;bis(4-tert-butyl-5-methyl-3H-pyrrole);3-tert-butyl-2-methylthiophene.

Molecular Properties

Compound Name3-tert-butyl-2-methylfuran;3-tert-butyl-4-methyl-1,2-oxazole;5-tert-butyl-4-methyl-1H-pyrazole;bis(4-tert-butyl-5-methyl-3H-pyrrole);3-tert-butyl-2-methylthiophene
PubChem CID158631616
Molecular FormulaC52H85N5O2S
Molecular Weight844.35 g/mol
Exact Mass843.64
IUPAC Name3-tert-butyl-2-methylfuran;3-tert-butyl-4-methyl-1,2-oxazole;5-tert-butyl-4-methyl-1H-pyrazole;bis(4-tert-butyl-5-methyl-3H-pyrrole);3-tert-butyl-2-methylthiophene
SMILESCC1=C(C(C)(C)C)CC=N1.CC1=C(C(C)(C)C)CC=N1.Cc1cn[nH]c1C(C)(C)C.Cc1conc1C(C)(C)C.Cc1occc1C(C)(C)C.Cc1sccc1C(C)(C)C
InChIInChI=1S/2C9H15N.C9H14O.C9H14S.C8H14N2.C8H13NO/c4*1-7-8(5-6-10-7)9(2,3)4;1-6-5-9-10-7(6)8(2,3)4;1-6-5-10-9-7(6)8(2,3)4/h2*6H,5H2,1-4H3;2*5-6H,1-4H3;5H,1-4H3,(H,9,10);5H,1-4H3
InChIKeyHZGOTIVWIYASTC-UHFFFAOYSA-N
XLogP16.10
TPSA92.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.35
LogP ≤ 516.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-tert-butyl-2-methylfuran;3-tert-butyl-4-methyl-1,2-oxazole;5-tert-butyl-4-methyl-1H-pyrazole;bis(4-tert-butyl-5-methyl-3H-pyrrole);3-tert-butyl-2-methylthiophene with MolForge

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Related Compounds

2-Tert-butylfuran;bis(3-tert-butylfuran);3-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;2-tert-butylthiophene;3-tert-butylthiophene;methane
CID 157074805
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
ethane;2-propan-2-ylfuran;3-propan-2-ylfuran;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;5-propan-2-yl-1H-pyrazole;3-propan-2-yl-1,2-thiazole;4-propan-2-yl-1,2-thiazole;5-propan-2-yl-1,2-thiazole
CID 158776703
1-tert-butylcyclopenta-1,3-diene;3-tert-butylfuran;5-tert-butyl-1H-pyrazole;3-tert-butylthiophene;ethane;methane
CID 159008641
ethane;2-propan-2-ylfuran;3-propan-2-ylfuran;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;5-propan-2-yl-1H-pyrazole;4-propan-2-yl-2H-pyrrole;3-propan-2-yl-1,2-thiazole;4-propan-2-yl-1,2-thiazole;5-propan-2-yl-1,2-thiazole
CID 159232528
ethane;2-propan-2-ylfuran;3-propan-2-ylfuran;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;5-propan-2-yl-1H-pyrazole;3-propan-2-yl-1,2-thiazole;4-propan-2-yl-1,2-thiazole;5-propan-2-yl-1,2-thiazole;3-propan-2-ylthiophene
CID 159760041
ethane;3-propan-2-ylfuran;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;5-propan-2-yl-1H-pyrazole;3-propan-2-yl-1,2-thiazole;4-propan-2-yl-1,2-thiazole;5-propan-2-yl-1,2-thiazole
CID 160322951
ethane;2-propan-2-ylfuran;3-propan-2-ylfuran;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;bis(5-propan-2-yl-1H-pyrazole);4-propan-2-yl-2H-pyrrole;3-propan-2-yl-1,2-thiazole;4-propan-2-yl-1,2-thiazole;5-propan-2-yl-1,2-thiazole
CID 160586694
5-[(E)-2-(furan-2-yl)ethenyl]-1H-pyrazole;5-[(E)-2-thiophen-2-ylethenyl]-1H-pyrazole
CID 160981940
ethane;2-methylfuran;3-methylfuran;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;5-methyl-1,2-oxazole;4-methyl-1H-pyrazole;5-methyl-1H-pyrazole;3-methyl-1,2-thiazole;4-methyl-1,2-thiazole;5-methyl-1,2-thiazole;2-methylthiophene;3-methylthiophene
CID 161569543
1-tert-butylcyclopenta-1,3-diene;3-tert-butylfuran;5-tert-butyl-1H-pyrazole;3-tert-butylthiophene;ethane
CID 161761974
2-Tert-butylfuran;3-tert-butylfuran;3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;2-tert-butylthiophene;3-tert-butylthiophene
CID 161968477

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-methylfuran;3-tert-butyl-4-methyl-1,2-oxazole;5-tert-butyl-4-methyl-1H-pyrazole;bis(4-tert-butyl-5-methyl-3H-pyrrole);3-tert-butyl-2-methylthiophene?
The IUPAC name of 3-tert-butyl-2-methylfuran;3-tert-butyl-4-methyl-1,2-oxazole;5-tert-butyl-4-methyl-1H-pyrazole;bis(4-tert-butyl-5-methyl-3H-pyrrole);3-tert-butyl-2-methylthiophene (CID 158631616) is 3-tert-butyl-2-methylfuran;3-tert-butyl-4-methyl-1,2-oxazole;5-tert-butyl-4-methyl-1H-pyrazole;bis(4-tert-butyl-5-methyl-3H-pyrrole);3-tert-butyl-2-methylthiophene.
What is the SMILES notation for 3-tert-butyl-2-methylfuran;3-tert-butyl-4-methyl-1,2-oxazole;5-tert-butyl-4-methyl-1H-pyrazole;bis(4-tert-butyl-5-methyl-3H-pyrrole);3-tert-butyl-2-methylthiophene?
The canonical SMILES for 3-tert-butyl-2-methylfuran;3-tert-butyl-4-methyl-1,2-oxazole;5-tert-butyl-4-methyl-1H-pyrazole;bis(4-tert-butyl-5-methyl-3H-pyrrole);3-tert-butyl-2-methylthiophene is CC1=C(C(C)(C)C)CC=N1.CC1=C(C(C)(C)C)CC=N1.Cc1cn[nH]c1C(C)(C)C.Cc1conc1C(C)(C)C.Cc1occc1C(C)(C)C.Cc1sccc1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-2-methylfuran;3-tert-butyl-4-methyl-1,2-oxazole;5-tert-butyl-4-methyl-1H-pyrazole;bis(4-tert-butyl-5-methyl-3H-pyrrole);3-tert-butyl-2-methylthiophene?
The InChIKey is HZGOTIVWIYASTC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H15N.C9H14O.C9H14S.C8H14N2.C8H13NO/c4*1-7-8(5-6-10-7)9(2,3)4;1-6-5-9-10-7(6)8(2,3)4;1-6-5-10-9-7(6)8(2,3)4/h2*6H,5H2,1-4H3;2*5-6H,1-4H3;5H,1-4H3,(H,9,10);5H,1-4H3.
What are the key properties of 3-tert-butyl-2-methylfuran;3-tert-butyl-4-methyl-1,2-oxazole;5-tert-butyl-4-methyl-1H-pyrazole;bis(4-tert-butyl-5-methyl-3H-pyrrole);3-tert-butyl-2-methylthiophene?
3-tert-butyl-2-methylfuran;3-tert-butyl-4-methyl-1,2-oxazole;5-tert-butyl-4-methyl-1H-pyrazole;bis(4-tert-butyl-5-methyl-3H-pyrrole);3-tert-butyl-2-methylthiophene has a molecular weight of 844.35 g/mol, XLogP of 16.10, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-methylfuran;3-tert-butyl-4-methyl-1,2-oxazole;5-tert-butyl-4-methyl-1H-pyrazole;bis(4-tert-butyl-5-methyl-3H-pyrrole);3-tert-butyl-2-methylthiophene is sourced from PubChem (CID 158631616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).