bis(2-tert-butyl-6-(5-methoxy-2-methylphenyl)pyridine);2-tert-butyl-6-(2-methyl-5-methylsulfanylphenyl)pyridine;1-[3-(6-tert-butyl-2-pyridinyl)-4-methylphenyl]ethanone;methane

C70H88N4O3S — CID 158948338

IUPACbis(2-tert-butyl-6-(5-methoxy-2-methylphenyl)pyridine);2-tert-butyl-6-(2-methyl-5-methylsulfanylphenyl)pyridine;1-[3-(6-tert-butyl-2-pyridinyl)-4-methylphenyl]ethanone;methane
SMILESC.CC(=O)c1ccc(C)c(-c2cccc(C(C)(C)C)n2)c1.COc1ccc(C)c(-c2cccc(C(C)(C)C)n2)c1.COc1ccc(C)c(-c2cccc(C(C)(C)C)n2)c1.CSc1ccc(C)c(-c2cccc(C(C)(C)C)n2)c1
InChIInChI=1S/C18H21NO.2C17H21NO.C17H21NS.CH4/c1-12-9-10-14(13(2)20)11-15(12)16-7-6-8-17(19-16)18(3,4)5;3*1-12-9-10-13(19-5)11-14(12)15-7-6-8-16(18-15)17(2,3)4;/h6-11H,1-5H3;3*6-11H,1-5H3;1H4
InChIKeyJLCMYWPMSMIXOG-UHFFFAOYSA-N
MW1065.57 g/mol
LogP19.00
Rot. Bonds8

About bis(2-tert-butyl-6-(5-methoxy-2-methylphenyl)pyridine);2-tert-butyl-6-(2-methyl-5-methylsulfanylphenyl)pyridine;1-[3-(6-tert-butyl-2-pyridinyl)-4-methylphenyl]ethanone;methane

bis(2-tert-butyl-6-(5-methoxy-2-methylphenyl)pyridine);2-tert-butyl-6-(2-methyl-5-methylsulfanylphenyl)pyridine;1-[3-(6-tert-butyl-2-pyridinyl)-4-methylphenyl]ethanone;methane (PubChem CID 158948338) has the molecular formula C70H88N4O3S and a molecular weight of 1065.57 g/mol. Its IUPAC name is bis(2-tert-butyl-6-(5-methoxy-2-methylphenyl)pyridine);2-tert-butyl-6-(2-methyl-5-methylsulfanylphenyl)pyridine;1-[3-(6-tert-butyl-2-pyridinyl)-4-methylphenyl]ethanone;methane.

Molecular Properties

Compound Namebis(2-tert-butyl-6-(5-methoxy-2-methylphenyl)pyridine);2-tert-butyl-6-(2-methyl-5-methylsulfanylphenyl)pyridine;1-[3-(6-tert-butyl-2-pyridinyl)-4-methylphenyl]ethanone;methane
PubChem CID158948338
Molecular FormulaC70H88N4O3S
Molecular Weight1065.57 g/mol
Exact Mass1064.66
IUPAC Namebis(2-tert-butyl-6-(5-methoxy-2-methylphenyl)pyridine);2-tert-butyl-6-(2-methyl-5-methylsulfanylphenyl)pyridine;1-[3-(6-tert-butyl-2-pyridinyl)-4-methylphenyl]ethanone;methane
SMILESC.CC(=O)c1ccc(C)c(-c2cccc(C(C)(C)C)n2)c1.COc1ccc(C)c(-c2cccc(C(C)(C)C)n2)c1.COc1ccc(C)c(-c2cccc(C(C)(C)C)n2)c1.CSc1ccc(C)c(-c2cccc(C(C)(C)C)n2)c1
InChIInChI=1S/C18H21NO.2C17H21NO.C17H21NS.CH4/c1-12-9-10-14(13(2)20)11-15(12)16-7-6-8-17(19-16)18(3,4)5;3*1-12-9-10-13(19-5)11-14(12)15-7-6-8-16(18-15)17(2,3)4;/h6-11H,1-5H3;3*6-11H,1-5H3;1H4
InChIKeyJLCMYWPMSMIXOG-UHFFFAOYSA-N
XLogP19.00
TPSA87.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001065.57
LogP ≤ 519.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-methoxy-4-methylbenzene;1-methyl-4-methylsulfanylbenzene;1-methyl-4-(4-methylsulfanylphenyl)benzene;1-(4-methylphenyl)ethanone;molecular oxygen
CID 161053566
2-tert-butyl-6-(5-ethylsulfinyl-2-methylphenyl)pyridine;2-tert-butyl-6-(5-methoxy-2-methylphenyl)pyridine;2-tert-butyl-6-(2-methyl-5-methylsulfinylphenyl)pyridine;2-tert-butyl-6-(2-methyl-5-methylsulfonylphenyl)pyridine;2-tert-butyl-6-[2-methyl-5-(trifluoromethylsulfonyl)phenyl]pyridine;3-(6-tert-butyl-2-pyridinyl)-N,4-dimethyl-N-methylsulfonylbenzamide;3-(6-tert-butyl-2-pyridinyl)-N-ethylsulfonyl-4-methylbenzamide;3-(6-tert-butyl-2-pyridinyl)-4-methyl-N-methylsulfonylbenzamide;1-[3-(6-tert-butyl-2-pyridinyl)-4-methylphenyl]ethanone
CID 161019160
2,2-dimethyl-1-(4-methylsulfanylphenyl)propan-1-one;1-(4-methoxyphenyl)-2,2-dimethylpropan-1-one
CID 159934991
1-[3-(5-acetyl-2-methylphenyl)-4-methylphenyl]ethanone
CID 53409856
2-[6-[6-(2-hydroxy-5-methoxyphenyl)-2-pyridinyl]-2-pyridinyl]-4-methoxyphenol;manganese(3+);triacetate
CID 159382088
1-(3-acetylphenyl)ethanone;1-methoxy-4-(4-methoxyphenyl)benzene;1-(4-methoxyphenyl)ethanone
CID 161177780
3-(4-methoxy-2-methylphenyl)-4-methylbenzoic acid
CID 81476317
1-(3,8-dimethylazulen-5-yl)ethanone
CID 15109166
1-(4-methoxyphenyl)ethanone;hydrochloride
CID 23164565
1-[3-(2,5-dimethoxyphenyl)phenyl]ethanone
CID 21460495
4-(4-methoxy-2-methylphenyl)sulfanylbenzoic acid
CID 91878618
1-[3-fluoro-4-(4-methylsulfanylphenoxy)phenyl]ethanone
CID 63647834

Frequently Asked Questions

What is the IUPAC name of bis(2-tert-butyl-6-(5-methoxy-2-methylphenyl)pyridine);2-tert-butyl-6-(2-methyl-5-methylsulfanylphenyl)pyridine;1-[3-(6-tert-butyl-2-pyridinyl)-4-methylphenyl]ethanone;methane?
The IUPAC name of bis(2-tert-butyl-6-(5-methoxy-2-methylphenyl)pyridine);2-tert-butyl-6-(2-methyl-5-methylsulfanylphenyl)pyridine;1-[3-(6-tert-butyl-2-pyridinyl)-4-methylphenyl]ethanone;methane (CID 158948338) is bis(2-tert-butyl-6-(5-methoxy-2-methylphenyl)pyridine);2-tert-butyl-6-(2-methyl-5-methylsulfanylphenyl)pyridine;1-[3-(6-tert-butyl-2-pyridinyl)-4-methylphenyl]ethanone;methane.
What is the SMILES notation for bis(2-tert-butyl-6-(5-methoxy-2-methylphenyl)pyridine);2-tert-butyl-6-(2-methyl-5-methylsulfanylphenyl)pyridine;1-[3-(6-tert-butyl-2-pyridinyl)-4-methylphenyl]ethanone;methane?
The canonical SMILES for bis(2-tert-butyl-6-(5-methoxy-2-methylphenyl)pyridine);2-tert-butyl-6-(2-methyl-5-methylsulfanylphenyl)pyridine;1-[3-(6-tert-butyl-2-pyridinyl)-4-methylphenyl]ethanone;methane is C.CC(=O)c1ccc(C)c(-c2cccc(C(C)(C)C)n2)c1.COc1ccc(C)c(-c2cccc(C(C)(C)C)n2)c1.COc1ccc(C)c(-c2cccc(C(C)(C)C)n2)c1.CSc1ccc(C)c(-c2cccc(C(C)(C)C)n2)c1.
What is the InChIKey of bis(2-tert-butyl-6-(5-methoxy-2-methylphenyl)pyridine);2-tert-butyl-6-(2-methyl-5-methylsulfanylphenyl)pyridine;1-[3-(6-tert-butyl-2-pyridinyl)-4-methylphenyl]ethanone;methane?
The InChIKey is JLCMYWPMSMIXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO.2C17H21NO.C17H21NS.CH4/c1-12-9-10-14(13(2)20)11-15(12)16-7-6-8-17(19-16)18(3,4)5;3*1-12-9-10-13(19-5)11-14(12)15-7-6-8-16(18-15)17(2,3)4;/h6-11H,1-5H3;3*6-11H,1-5H3;1H4.
What are the key properties of bis(2-tert-butyl-6-(5-methoxy-2-methylphenyl)pyridine);2-tert-butyl-6-(2-methyl-5-methylsulfanylphenyl)pyridine;1-[3-(6-tert-butyl-2-pyridinyl)-4-methylphenyl]ethanone;methane?
bis(2-tert-butyl-6-(5-methoxy-2-methylphenyl)pyridine);2-tert-butyl-6-(2-methyl-5-methylsulfanylphenyl)pyridine;1-[3-(6-tert-butyl-2-pyridinyl)-4-methylphenyl]ethanone;methane has a molecular weight of 1065.57 g/mol, XLogP of 19.00, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-tert-butyl-6-(5-methoxy-2-methylphenyl)pyridine);2-tert-butyl-6-(2-methyl-5-methylsulfanylphenyl)pyridine;1-[3-(6-tert-butyl-2-pyridinyl)-4-methylphenyl]ethanone;methane is sourced from PubChem (CID 158948338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).