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

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 Name: 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
• Molecular Formula: C₅₂H₈₅N₅O₂S
• Molecular Weight: 844.35 g/mol
• Exact Mass: 843.64
• IUPAC Name: 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
• SMILES: 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
• InChI: 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
• InChIKey: HZGOTIVWIYASTC-UHFFFAOYSA-N
• XLogP: 16.10
• TPSA: 92.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.35
LogP ≤ 5	16.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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).

Sources

• PubChem CID 158631616 — identifiers, structure, computed properties (public domain)

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