1-fluoropropane;2-[5-(4-methylphenyl)sulfanyl-2-(2,2,3-trimethylpentan-3-yl)phenyl]-1-(2,4,6-trimethylphenyl)imidazole

C36H47FN2S — CID 144714660

IUPAC1-fluoropropane;2-[5-(4-methylphenyl)sulfanyl-2-(2,2,3-trimethylpentan-3-yl)phenyl]-1-(2,4,6-trimethylphenyl)imidazole
SMILESCCC(C)(c1ccc(Sc2ccc(C)cc2)cc1-c1nccn1-c1c(C)cc(C)cc1C)C(C)(C)C.CCCF
InChIInChI=1S/C33H40N2S.C3H7F/c1-10-33(9,32(6,7)8)29-16-15-27(36-26-13-11-22(2)12-14-26)21-28(29)31-34-17-18-35(31)30-24(4)19-23(3)20-25(30)5;1-2-3-4/h11-21H,10H2,1-9H3;2-3H2,1H3
InChIKeyBJDPIYWXKLIOAR-UHFFFAOYSA-N
MW558.85 g/mol
LogP11.00
Rot. Bonds7

About 1-fluoropropane;2-[5-(4-methylphenyl)sulfanyl-2-(2,2,3-trimethylpentan-3-yl)phenyl]-1-(2,4,6-trimethylphenyl)imidazole

1-fluoropropane;2-[5-(4-methylphenyl)sulfanyl-2-(2,2,3-trimethylpentan-3-yl)phenyl]-1-(2,4,6-trimethylphenyl)imidazole (PubChem CID 144714660) has the molecular formula C36H47FN2S and a molecular weight of 558.85 g/mol. Its IUPAC name is 1-fluoropropane;2-[5-(4-methylphenyl)sulfanyl-2-(2,2,3-trimethylpentan-3-yl)phenyl]-1-(2,4,6-trimethylphenyl)imidazole.

Molecular Properties

Compound Name1-fluoropropane;2-[5-(4-methylphenyl)sulfanyl-2-(2,2,3-trimethylpentan-3-yl)phenyl]-1-(2,4,6-trimethylphenyl)imidazole
PubChem CID144714660
Molecular FormulaC36H47FN2S
Molecular Weight558.85 g/mol
Exact Mass558.34
IUPAC Name1-fluoropropane;2-[5-(4-methylphenyl)sulfanyl-2-(2,2,3-trimethylpentan-3-yl)phenyl]-1-(2,4,6-trimethylphenyl)imidazole
SMILESCCC(C)(c1ccc(Sc2ccc(C)cc2)cc1-c1nccn1-c1c(C)cc(C)cc1C)C(C)(C)C.CCCF
InChIInChI=1S/C33H40N2S.C3H7F/c1-10-33(9,32(6,7)8)29-16-15-27(36-26-13-11-22(2)12-14-26)21-28(29)31-34-17-18-35(31)30-24(4)19-23(3)20-25(30)5;1-2-3-4/h11-21H,10H2,1-9H3;2-3H2,1H3
InChIKeyBJDPIYWXKLIOAR-UHFFFAOYSA-N
XLogP11.00
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.85
LogP ≤ 511.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2-methylbutan-2-yl)phenyl]-1-(2,4,6-trimethylphenyl)imidazole
CID 143943961
N-fluoro-N-methyl-2-[9-(2,4,6-trimethylphenyl)-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]carbazol-2-yl]butan-2-amine
CID 144725386
3-[1-[2,6-bis(3,5-dimethylphenyl)phenyl]imidazol-2-yl]-4-(2-methylbutan-2-yl)benzonitrile
CID 137496816
ditert-butyl-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]phosphane
CID 11370929
2-(2,3-dimethyl-1-benzothiophen-7-yl)-1-(2,4,6-trimethylphenyl)imidazole
CID 159306749
2-(1H-imidazol-2-yl)-1-(2,4,6-trimethylphenyl)imidazole
CID 140703360
lithium 1-(2,4,6-trimethylphenyl)imidazole-2-selenolate
CID 102492610
2-[5-(2,6-ditert-butyl-4-phenylphenyl)-2-(3-methylpentan-3-yl)phenyl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole
CID 144542422
1-(2,6-ditert-butyl-4-methylphenyl)-2-phenylimidazole
CID 140703322
2-[2-(2,3-dimethylpentan-3-yl)phenyl]-1-[2,6-di(propan-2-yl)phenyl]imidazole;ethane
CID 145383767
1-(4-methyl-2,6-diphenylphenyl)-2-(2-methylphenyl)imidazole
CID 58750814
2-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]sulfanylacetic acid
CID 29063379

Frequently Asked Questions

What is the IUPAC name of 1-fluoropropane;2-[5-(4-methylphenyl)sulfanyl-2-(2,2,3-trimethylpentan-3-yl)phenyl]-1-(2,4,6-trimethylphenyl)imidazole?
The IUPAC name of 1-fluoropropane;2-[5-(4-methylphenyl)sulfanyl-2-(2,2,3-trimethylpentan-3-yl)phenyl]-1-(2,4,6-trimethylphenyl)imidazole (CID 144714660) is 1-fluoropropane;2-[5-(4-methylphenyl)sulfanyl-2-(2,2,3-trimethylpentan-3-yl)phenyl]-1-(2,4,6-trimethylphenyl)imidazole.
What is the SMILES notation for 1-fluoropropane;2-[5-(4-methylphenyl)sulfanyl-2-(2,2,3-trimethylpentan-3-yl)phenyl]-1-(2,4,6-trimethylphenyl)imidazole?
The canonical SMILES for 1-fluoropropane;2-[5-(4-methylphenyl)sulfanyl-2-(2,2,3-trimethylpentan-3-yl)phenyl]-1-(2,4,6-trimethylphenyl)imidazole is CCC(C)(c1ccc(Sc2ccc(C)cc2)cc1-c1nccn1-c1c(C)cc(C)cc1C)C(C)(C)C.CCCF.
What is the InChIKey of 1-fluoropropane;2-[5-(4-methylphenyl)sulfanyl-2-(2,2,3-trimethylpentan-3-yl)phenyl]-1-(2,4,6-trimethylphenyl)imidazole?
The InChIKey is BJDPIYWXKLIOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N2S.C3H7F/c1-10-33(9,32(6,7)8)29-16-15-27(36-26-13-11-22(2)12-14-26)21-28(29)31-34-17-18-35(31)30-24(4)19-23(3)20-25(30)5;1-2-3-4/h11-21H,10H2,1-9H3;2-3H2,1H3.
What are the key properties of 1-fluoropropane;2-[5-(4-methylphenyl)sulfanyl-2-(2,2,3-trimethylpentan-3-yl)phenyl]-1-(2,4,6-trimethylphenyl)imidazole?
1-fluoropropane;2-[5-(4-methylphenyl)sulfanyl-2-(2,2,3-trimethylpentan-3-yl)phenyl]-1-(2,4,6-trimethylphenyl)imidazole has a molecular weight of 558.85 g/mol, XLogP of 11.00, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoropropane;2-[5-(4-methylphenyl)sulfanyl-2-(2,2,3-trimethylpentan-3-yl)phenyl]-1-(2,4,6-trimethylphenyl)imidazole is sourced from PubChem (CID 144714660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).