4-tert-butyl-2-chloro-6-methylpyridine;5-tert-butyl-2-(1,1-difluoroethyl)pyridine;3-tert-butyl-1-methylcyclopenta-1,3-diene;4-tert-butyl-2-methylfuran;4-tert-butyl-2-methylthiophene;methane

C50H77ClF2N2OS — CID 158755498

IUPAC4-tert-butyl-2-chloro-6-methylpyridine;5-tert-butyl-2-(1,1-difluoroethyl)pyridine;3-tert-butyl-1-methylcyclopenta-1,3-diene;4-tert-butyl-2-methylfuran;4-tert-butyl-2-methylthiophene;methane
SMILESC.CC(C)(C)c1ccc(C(C)(F)F)nc1.CC1=CC(C(C)(C)C)=CC1.Cc1cc(C(C)(C)C)cc(Cl)n1.Cc1cc(C(C)(C)C)co1.Cc1cc(C(C)(C)C)cs1
InChIInChI=1S/C11H15F2N.C10H14ClN.C10H16.C9H14O.C9H14S.CH4/c1-10(2,3)8-5-6-9(14-7-8)11(4,12)13;1-7-5-8(10(2,3)4)6-9(11)12-7;1-8-5-6-9(7-8)10(2,3)4;2*1-7-5-8(6-10-7)9(2,3)4;/h5-7H,1-4H3;5-6H,1-4H3;6-7H,5H2,1-4H3;2*5-6H,1-4H3;1H4
InChIKeyIOAGPQBHCZGDBN-UHFFFAOYSA-N
MW827.70 g/mol
LogP17.02
Rot. Bonds1

About 4-tert-butyl-2-chloro-6-methylpyridine;5-tert-butyl-2-(1,1-difluoroethyl)pyridine;3-tert-butyl-1-methylcyclopenta-1,3-diene;4-tert-butyl-2-methylfuran;4-tert-butyl-2-methylthiophene;methane

4-tert-butyl-2-chloro-6-methylpyridine;5-tert-butyl-2-(1,1-difluoroethyl)pyridine;3-tert-butyl-1-methylcyclopenta-1,3-diene;4-tert-butyl-2-methylfuran;4-tert-butyl-2-methylthiophene;methane (PubChem CID 158755498) has the molecular formula C50H77ClF2N2OS and a molecular weight of 827.70 g/mol. Its IUPAC name is 4-tert-butyl-2-chloro-6-methylpyridine;5-tert-butyl-2-(1,1-difluoroethyl)pyridine;3-tert-butyl-1-methylcyclopenta-1,3-diene;4-tert-butyl-2-methylfuran;4-tert-butyl-2-methylthiophene;methane.

Molecular Properties

Compound Name4-tert-butyl-2-chloro-6-methylpyridine;5-tert-butyl-2-(1,1-difluoroethyl)pyridine;3-tert-butyl-1-methylcyclopenta-1,3-diene;4-tert-butyl-2-methylfuran;4-tert-butyl-2-methylthiophene;methane
PubChem CID158755498
Molecular FormulaC50H77ClF2N2OS
Molecular Weight827.70 g/mol
Exact Mass826.54
IUPAC Name4-tert-butyl-2-chloro-6-methylpyridine;5-tert-butyl-2-(1,1-difluoroethyl)pyridine;3-tert-butyl-1-methylcyclopenta-1,3-diene;4-tert-butyl-2-methylfuran;4-tert-butyl-2-methylthiophene;methane
SMILESC.CC(C)(C)c1ccc(C(C)(F)F)nc1.CC1=CC(C(C)(C)C)=CC1.Cc1cc(C(C)(C)C)cc(Cl)n1.Cc1cc(C(C)(C)C)co1.Cc1cc(C(C)(C)C)cs1
InChIInChI=1S/C11H15F2N.C10H14ClN.C10H16.C9H14O.C9H14S.CH4/c1-10(2,3)8-5-6-9(14-7-8)11(4,12)13;1-7-5-8(10(2,3)4)6-9(11)12-7;1-8-5-6-9(7-8)10(2,3)4;2*1-7-5-8(6-10-7)9(2,3)4;/h5-7H,1-4H3;5-6H,1-4H3;6-7H,5H2,1-4H3;2*5-6H,1-4H3;1H4
InChIKeyIOAGPQBHCZGDBN-UHFFFAOYSA-N
XLogP17.02
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.70
LogP ≤ 517.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5-Chlorothiophen-2-yl)-4-(furan-3-yl)-6-pyridin-3-ylpyridine
CID 46229631
4-(Furan-3-yl)-2-pyridin-4-yl-6-thiophen-2-ylpyridine
CID 44423810
4-(Furan-3-yl)-2-pyridin-4-yl-6-thiophen-3-ylpyridine
CID 44423829
4-(Furan-2-yl)-2-pyridin-4-yl-6-thiophen-3-ylpyridine
CID 44423834
4-(Furan-2-yl)-2-pyridin-3-yl-6-thiophen-2-ylpyridine
CID 44423836
4-(5-Chlorofuran-2-yl)-2-pyridin-3-yl-6-thiophen-2-ylpyridine
CID 46229231
2-(5-Chlorothiophen-2-yl)-4-(furan-3-yl)-6-pyridin-2-ylpyridine
CID 46229630
4-(5-Chlorofuran-2-yl)-2-(3-methylthiophen-2-yl)-6-pyridin-3-ylpyridine
CID 46229649
4-(5-Chlorofuran-2-yl)-2-pyridin-2-yl-6-thiophen-3-ylpyridine
CID 46229276
4-(5-Chlorofuran-2-yl)-2-pyridin-3-yl-6-thiophen-3-ylpyridine
CID 46229277
3-[[4-(5-Chlorothiophen-2-yl)-2-(3,5-difluorophenyl)furan-3-yl]methyl]pyridine
CID 144014288
2,3-Dimethylfuran;bis(2,3-dimethylpyridine);bis(3,4-dimethylpyridine);2,3-dimethylthiophene;1,2-dimethyl-3-(trifluoromethyl)benzene;1,2,3,5-tetramethylbenzene;1,3,5-trifluoro-2-methylbenzene;1,2,4-trimethylbenzene
CID 157295675

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-chloro-6-methylpyridine;5-tert-butyl-2-(1,1-difluoroethyl)pyridine;3-tert-butyl-1-methylcyclopenta-1,3-diene;4-tert-butyl-2-methylfuran;4-tert-butyl-2-methylthiophene;methane?
The IUPAC name of 4-tert-butyl-2-chloro-6-methylpyridine;5-tert-butyl-2-(1,1-difluoroethyl)pyridine;3-tert-butyl-1-methylcyclopenta-1,3-diene;4-tert-butyl-2-methylfuran;4-tert-butyl-2-methylthiophene;methane (CID 158755498) is 4-tert-butyl-2-chloro-6-methylpyridine;5-tert-butyl-2-(1,1-difluoroethyl)pyridine;3-tert-butyl-1-methylcyclopenta-1,3-diene;4-tert-butyl-2-methylfuran;4-tert-butyl-2-methylthiophene;methane.
What is the SMILES notation for 4-tert-butyl-2-chloro-6-methylpyridine;5-tert-butyl-2-(1,1-difluoroethyl)pyridine;3-tert-butyl-1-methylcyclopenta-1,3-diene;4-tert-butyl-2-methylfuran;4-tert-butyl-2-methylthiophene;methane?
The canonical SMILES for 4-tert-butyl-2-chloro-6-methylpyridine;5-tert-butyl-2-(1,1-difluoroethyl)pyridine;3-tert-butyl-1-methylcyclopenta-1,3-diene;4-tert-butyl-2-methylfuran;4-tert-butyl-2-methylthiophene;methane is C.CC(C)(C)c1ccc(C(C)(F)F)nc1.CC1=CC(C(C)(C)C)=CC1.Cc1cc(C(C)(C)C)cc(Cl)n1.Cc1cc(C(C)(C)C)co1.Cc1cc(C(C)(C)C)cs1.
What is the InChIKey of 4-tert-butyl-2-chloro-6-methylpyridine;5-tert-butyl-2-(1,1-difluoroethyl)pyridine;3-tert-butyl-1-methylcyclopenta-1,3-diene;4-tert-butyl-2-methylfuran;4-tert-butyl-2-methylthiophene;methane?
The InChIKey is IOAGPQBHCZGDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N.C10H14ClN.C10H16.C9H14O.C9H14S.CH4/c1-10(2,3)8-5-6-9(14-7-8)11(4,12)13;1-7-5-8(10(2,3)4)6-9(11)12-7;1-8-5-6-9(7-8)10(2,3)4;2*1-7-5-8(6-10-7)9(2,3)4;/h5-7H,1-4H3;5-6H,1-4H3;6-7H,5H2,1-4H3;2*5-6H,1-4H3;1H4.
What are the key properties of 4-tert-butyl-2-chloro-6-methylpyridine;5-tert-butyl-2-(1,1-difluoroethyl)pyridine;3-tert-butyl-1-methylcyclopenta-1,3-diene;4-tert-butyl-2-methylfuran;4-tert-butyl-2-methylthiophene;methane?
4-tert-butyl-2-chloro-6-methylpyridine;5-tert-butyl-2-(1,1-difluoroethyl)pyridine;3-tert-butyl-1-methylcyclopenta-1,3-diene;4-tert-butyl-2-methylfuran;4-tert-butyl-2-methylthiophene;methane has a molecular weight of 827.70 g/mol, XLogP of 17.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-chloro-6-methylpyridine;5-tert-butyl-2-(1,1-difluoroethyl)pyridine;3-tert-butyl-1-methylcyclopenta-1,3-diene;4-tert-butyl-2-methylfuran;4-tert-butyl-2-methylthiophene;methane is sourced from PubChem (CID 158755498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).