4-tert-butyl-2-fluoropyridine;2-tert-butylfuran;4-tert-butyl-1-methylpyrazole;bis(2-tert-butylthiophene)

C41H62FN3OS2 — CID 159705349

IUPAC4-tert-butyl-2-fluoropyridine;2-tert-butylfuran;4-tert-butyl-1-methylpyrazole;bis(2-tert-butylthiophene)
SMILESCC(C)(C)c1ccco1.CC(C)(C)c1cccs1.CC(C)(C)c1cccs1.CC(C)(C)c1ccnc(F)c1.Cn1cc(C(C)(C)C)cn1
InChIInChI=1S/C9H12FN.C8H14N2.C8H12O.2C8H12S/c1-9(2,3)7-4-5-11-8(10)6-7;1-8(2,3)7-5-9-10(4)6-7;3*1-8(2,3)7-5-4-6-9-7/h4-6H,1-3H3;5-6H,1-4H3;3*4-6H,1-3H3
InChIKeyMYDIAUHBYUGVCR-UHFFFAOYSA-N
MW696.10 g/mol
LogP12.90
Rot. Bonds

About 4-tert-butyl-2-fluoropyridine;2-tert-butylfuran;4-tert-butyl-1-methylpyrazole;bis(2-tert-butylthiophene)

4-tert-butyl-2-fluoropyridine;2-tert-butylfuran;4-tert-butyl-1-methylpyrazole;bis(2-tert-butylthiophene) (PubChem CID 159705349) has the molecular formula C41H62FN3OS2 and a molecular weight of 696.10 g/mol. Its IUPAC name is 4-tert-butyl-2-fluoropyridine;2-tert-butylfuran;4-tert-butyl-1-methylpyrazole;bis(2-tert-butylthiophene).

Molecular Properties

Compound Name4-tert-butyl-2-fluoropyridine;2-tert-butylfuran;4-tert-butyl-1-methylpyrazole;bis(2-tert-butylthiophene)
PubChem CID159705349
Molecular FormulaC41H62FN3OS2
Molecular Weight696.10 g/mol
Exact Mass695.43
IUPAC Name4-tert-butyl-2-fluoropyridine;2-tert-butylfuran;4-tert-butyl-1-methylpyrazole;bis(2-tert-butylthiophene)
SMILESCC(C)(C)c1ccco1.CC(C)(C)c1cccs1.CC(C)(C)c1cccs1.CC(C)(C)c1ccnc(F)c1.Cn1cc(C(C)(C)C)cn1
InChIInChI=1S/C9H12FN.C8H14N2.C8H12O.2C8H12S/c1-9(2,3)7-4-5-11-8(10)6-7;1-8(2,3)7-5-9-10(4)6-7;3*1-8(2,3)7-5-4-6-9-7/h4-6H,1-3H3;5-6H,1-4H3;3*4-6H,1-3H3
InChIKeyMYDIAUHBYUGVCR-UHFFFAOYSA-N
XLogP12.90
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.10
LogP ≤ 512.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-tert-butyl-2-fluoropyridine;2-tert-butylfuran;4-tert-butyl-1-methylpyrazole;bis(2-tert-butylthiophene) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-[5-[1-(5-Tert-butylfuran-3-yl)-2-methylpropan-2-yl]thiophen-2-yl]-2-methylpropan-2-yl]pyridine
CID 134536478
4-[6-[5-(Furan-2-yl)thiophen-3-yl]-3,3,6-trimethylheptyl]-1-phenylpyrazole
CID 146395911
1-Tert-butyl-3,5-dimethylpyrazole;2-tert-butylfuran;2-tert-butyl-5-methylfuran;2-tert-butyl-3-methylpyridine;1-tert-butylpyrazole;2-tert-butylpyridine;2-tert-butyl-1,3-thiazole
CID 157096905
2,3-Di(propan-2-yl)furan;bis(2,3-di(propan-2-yl)pyridine);bis(3,4-di(propan-2-yl)pyridine);2,3-di(propan-2-yl)thiophene;1-methyl-4,5-di(propan-2-yl)pyrazole
CID 157125478
1,2-Ditert-butylcyclopenta-1,3-diene;2-(4,5-ditert-butylcyclopenta-1,4-dien-1-yl)ethanol;2,3-ditert-butylfuran;1,2-ditert-butyl-3-methylcyclopenta-1,3-diene;2,3-ditert-butylpyridine;2,3-ditert-butylthiophene
CID 157263325
1-Methyl-2-propan-2-ylpyrrole;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-ylpyridine;2-propan-2-ylthiophene
CID 157392525
furan;tetrakis(2-methylbutane);1H-pyrazole;pyridine;thiophene;vanadium
CID 157496456
1,4-Dimethylpyrazole;fluoromethane;2-methylfuran;3-methylfuran;4-methylmorpholine;(4-methylphenyl)methanol;3-methylpyridine;4-methylpyridine;2-methylthiophene;3-methylthiophene
CID 157766325
1-methyl-4-propan-2-ylpyrazole;2-methyl-5-propan-2-yl-1,3-thiazole;2-propan-2-ylfuran;3-propan-2-ylfuran;4-propan-2-yl-2H-pyrrole;3-propan-2-ylthiophene
CID 157925490
1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;2-methyl-4-propan-2-yl-1,3-thiazole;2-methyl-5-propan-2-yl-1,3-thiazole;2-propan-2-ylfuran;3-propan-2-ylfuran;3-propan-2-yl-2H-pyrrole;4-propan-2-yl-2H-pyrrole;5-propan-2-yl-2H-pyrrole;2-propan-2-ylthiophene;3-propan-2-ylthiophene
CID 158152705
3-Tert-butylaniline;2-fluoro-4-propan-2-ylpyridine;1-methyl-4-propan-2-ylpyrazole;2-propan-2-ylaniline;4-propan-2-ylaniline;2-propan-2-ylfuran;3-propan-2-ylphenol;2-propan-2-ylthiophene;3-propan-2-ylthiophene
CID 158183583
2-Tert-butyl-4-methylfuran;2-tert-butyl-5-methylfuran;3-tert-butyl-6-methylpyridazine;2-tert-butyl-5-methylpyridine;2-tert-butyl-4-methylthiophene;2,4-dimethylfuran;2,5-dimethylfuran;3,6-dimethylpyridazine;2,5-dimethylpyridine;2,3,5-trimethylfuran;3,4,6-trimethylpyridazine;2,4,5-trimethylpyridine
CID 158250803

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-fluoropyridine;2-tert-butylfuran;4-tert-butyl-1-methylpyrazole;bis(2-tert-butylthiophene)?
The IUPAC name of 4-tert-butyl-2-fluoropyridine;2-tert-butylfuran;4-tert-butyl-1-methylpyrazole;bis(2-tert-butylthiophene) (CID 159705349) is 4-tert-butyl-2-fluoropyridine;2-tert-butylfuran;4-tert-butyl-1-methylpyrazole;bis(2-tert-butylthiophene).
What is the SMILES notation for 4-tert-butyl-2-fluoropyridine;2-tert-butylfuran;4-tert-butyl-1-methylpyrazole;bis(2-tert-butylthiophene)?
The canonical SMILES for 4-tert-butyl-2-fluoropyridine;2-tert-butylfuran;4-tert-butyl-1-methylpyrazole;bis(2-tert-butylthiophene) is CC(C)(C)c1ccco1.CC(C)(C)c1cccs1.CC(C)(C)c1cccs1.CC(C)(C)c1ccnc(F)c1.Cn1cc(C(C)(C)C)cn1.
What is the InChIKey of 4-tert-butyl-2-fluoropyridine;2-tert-butylfuran;4-tert-butyl-1-methylpyrazole;bis(2-tert-butylthiophene)?
The InChIKey is MYDIAUHBYUGVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN.C8H14N2.C8H12O.2C8H12S/c1-9(2,3)7-4-5-11-8(10)6-7;1-8(2,3)7-5-9-10(4)6-7;3*1-8(2,3)7-5-4-6-9-7/h4-6H,1-3H3;5-6H,1-4H3;3*4-6H,1-3H3.
What are the key properties of 4-tert-butyl-2-fluoropyridine;2-tert-butylfuran;4-tert-butyl-1-methylpyrazole;bis(2-tert-butylthiophene)?
4-tert-butyl-2-fluoropyridine;2-tert-butylfuran;4-tert-butyl-1-methylpyrazole;bis(2-tert-butylthiophene) has a molecular weight of 696.10 g/mol, XLogP of 12.90, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-fluoropyridine;2-tert-butylfuran;4-tert-butyl-1-methylpyrazole;bis(2-tert-butylthiophene) is sourced from PubChem (CID 159705349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).