3-methyl-2-phenyl-1,3-benzothiazol-3-ium;2-[2-methyl-4-(trifluoromethyl)phenyl]pyridine;2-[3-methyl-5-(trifluoromethyl)phenyl]pyridine;1,2,3,4,5-pentafluoro-6-(3-phenylphenyl)benzene;2-[4-(2,3,4,6-tetrafluoro-5-methylphenyl)phenyl]pyridine

C76H52F15N4S+ — CID 162227020

IUPAC3-methyl-2-phenyl-1,3-benzothiazol-3-ium;2-[2-methyl-4-(trifluoromethyl)phenyl]pyridine;2-[3-methyl-5-(trifluoromethyl)phenyl]pyridine;1,2,3,4,5-pentafluoro-6-(3-phenylphenyl)benzene;2-[4-(2,3,4,6-tetrafluoro-5-methylphenyl)phenyl]pyridine
SMILESC[n+]1c(-c2ccccc2)sc2ccccc21.Cc1c(F)c(F)c(F)c(-c2ccc(-c3ccccn3)cc2)c1F.Cc1cc(-c2ccccn2)cc(C(F)(F)F)c1.Cc1cc(C(F)(F)F)ccc1-c1ccccn1.Fc1c(F)c(F)c(-c2cccc(-c3ccccc3)c2)c(F)c1F
InChIInChI=1S/C18H9F5.C18H11F4N.C14H12NS.2C13H10F3N/c19-14-13(15(20)17(22)18(23)16(14)21)12-8-4-7-11(9-12)10-5-2-1-3-6-10;1-10-15(19)14(17(21)18(22)16(10)20)12-7-5-11(6-8-12)13-4-2-3-9-23-13;1-15-12-9-5-6-10-13(12)16-14(15)11-7-3-2-4-8-11;1-9-8-10(13(14,15)16)5-6-11(9)12-4-2-3-7-17-12;1-9-6-10(12-4-2-3-5-17-12)8-11(7-9)13(14,15)16/h1-9H;2-9H,1H3;2-10H,1H3;2*2-8H,1H3/q;;+1;;
InChIKeyYFHBJGVEHDTEBN-UHFFFAOYSA-N
MW1338.32 g/mol
LogP22.54
Rot. Bonds7

About 3-methyl-2-phenyl-1,3-benzothiazol-3-ium;2-[2-methyl-4-(trifluoromethyl)phenyl]pyridine;2-[3-methyl-5-(trifluoromethyl)phenyl]pyridine;1,2,3,4,5-pentafluoro-6-(3-phenylphenyl)benzene;2-[4-(2,3,4,6-tetrafluoro-5-methylphenyl)phenyl]pyridine

3-methyl-2-phenyl-1,3-benzothiazol-3-ium;2-[2-methyl-4-(trifluoromethyl)phenyl]pyridine;2-[3-methyl-5-(trifluoromethyl)phenyl]pyridine;1,2,3,4,5-pentafluoro-6-(3-phenylphenyl)benzene;2-[4-(2,3,4,6-tetrafluoro-5-methylphenyl)phenyl]pyridine (PubChem CID 162227020) has the molecular formula C76H52F15N4S+ and a molecular weight of 1338.32 g/mol. Its IUPAC name is 3-methyl-2-phenyl-1,3-benzothiazol-3-ium;2-[2-methyl-4-(trifluoromethyl)phenyl]pyridine;2-[3-methyl-5-(trifluoromethyl)phenyl]pyridine;1,2,3,4,5-pentafluoro-6-(3-phenylphenyl)benzene;2-[4-(2,3,4,6-tetrafluoro-5-methylphenyl)phenyl]pyridine.

Molecular Properties

Compound Name3-methyl-2-phenyl-1,3-benzothiazol-3-ium;2-[2-methyl-4-(trifluoromethyl)phenyl]pyridine;2-[3-methyl-5-(trifluoromethyl)phenyl]pyridine;1,2,3,4,5-pentafluoro-6-(3-phenylphenyl)benzene;2-[4-(2,3,4,6-tetrafluoro-5-methylphenyl)phenyl]pyridine
PubChem CID162227020
Molecular FormulaC76H52F15N4S+
Molecular Weight1338.32 g/mol
Exact Mass1337.37
IUPAC Name3-methyl-2-phenyl-1,3-benzothiazol-3-ium;2-[2-methyl-4-(trifluoromethyl)phenyl]pyridine;2-[3-methyl-5-(trifluoromethyl)phenyl]pyridine;1,2,3,4,5-pentafluoro-6-(3-phenylphenyl)benzene;2-[4-(2,3,4,6-tetrafluoro-5-methylphenyl)phenyl]pyridine
SMILESC[n+]1c(-c2ccccc2)sc2ccccc21.Cc1c(F)c(F)c(F)c(-c2ccc(-c3ccccn3)cc2)c1F.Cc1cc(-c2ccccn2)cc(C(F)(F)F)c1.Cc1cc(C(F)(F)F)ccc1-c1ccccn1.Fc1c(F)c(F)c(-c2cccc(-c3ccccc3)c2)c(F)c1F
InChIInChI=1S/C18H9F5.C18H11F4N.C14H12NS.2C13H10F3N/c19-14-13(15(20)17(22)18(23)16(14)21)12-8-4-7-11(9-12)10-5-2-1-3-6-10;1-10-15(19)14(17(21)18(22)16(10)20)12-7-5-11(6-8-12)13-4-2-3-9-23-13;1-15-12-9-5-6-10-13(12)16-14(15)11-7-3-2-4-8-11;1-9-8-10(13(14,15)16)5-6-11(9)12-4-2-3-7-17-12;1-9-6-10(12-4-2-3-5-17-12)8-11(7-9)13(14,15)16/h1-9H;2-9H,1H3;2-10H,1H3;2*2-8H,1H3/q;;+1;;
InChIKeyYFHBJGVEHDTEBN-UHFFFAOYSA-N
XLogP22.54
TPSA42.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001338.32
LogP ≤ 522.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-(1-Ethylpyridin-1-ium-4-yl)phenyl]-1,3-benzothiazole bromide
CID 164614172
2-[3-[4-(3-Methyl-2-pyridinyl)piperidin-1-yl]propyl]-1,3-benzothiazole
CID 164938002
2-(5-Methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride
CID 164613356
2-(5,8-Dimethylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride
CID 164616310
2-(5,10-Dimethylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride
CID 164616393
2-(5,9-Dimethylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride
CID 164619334
2-(5,7-Dimethylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride
CID 164621975
3-Methyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)-5-(trifluoromethyl)phenyl]-1,3-benzothiazol-3-ium
CID 57573040
2-[4,6-Difluoro-2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-3-methyl-1,3-benzothiazol-3-ium
CID 57573127
6-[2-(4-Fluoro-3-methylphenyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazole
CID 90094797
6-[6-(4-fluoro-3-methylphenyl)-1-(pyridin-3-ylmethyl)-2H-pyridin-5-yl]-1,3-benzothiazole
CID 90096323
6-[2-(4-Fluoro-2,5-dimethylphenyl)-3-pyridinyl]-1,3-benzothiazole
CID 118437809

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-phenyl-1,3-benzothiazol-3-ium;2-[2-methyl-4-(trifluoromethyl)phenyl]pyridine;2-[3-methyl-5-(trifluoromethyl)phenyl]pyridine;1,2,3,4,5-pentafluoro-6-(3-phenylphenyl)benzene;2-[4-(2,3,4,6-tetrafluoro-5-methylphenyl)phenyl]pyridine?
The IUPAC name of 3-methyl-2-phenyl-1,3-benzothiazol-3-ium;2-[2-methyl-4-(trifluoromethyl)phenyl]pyridine;2-[3-methyl-5-(trifluoromethyl)phenyl]pyridine;1,2,3,4,5-pentafluoro-6-(3-phenylphenyl)benzene;2-[4-(2,3,4,6-tetrafluoro-5-methylphenyl)phenyl]pyridine (CID 162227020) is 3-methyl-2-phenyl-1,3-benzothiazol-3-ium;2-[2-methyl-4-(trifluoromethyl)phenyl]pyridine;2-[3-methyl-5-(trifluoromethyl)phenyl]pyridine;1,2,3,4,5-pentafluoro-6-(3-phenylphenyl)benzene;2-[4-(2,3,4,6-tetrafluoro-5-methylphenyl)phenyl]pyridine.
What is the SMILES notation for 3-methyl-2-phenyl-1,3-benzothiazol-3-ium;2-[2-methyl-4-(trifluoromethyl)phenyl]pyridine;2-[3-methyl-5-(trifluoromethyl)phenyl]pyridine;1,2,3,4,5-pentafluoro-6-(3-phenylphenyl)benzene;2-[4-(2,3,4,6-tetrafluoro-5-methylphenyl)phenyl]pyridine?
The canonical SMILES for 3-methyl-2-phenyl-1,3-benzothiazol-3-ium;2-[2-methyl-4-(trifluoromethyl)phenyl]pyridine;2-[3-methyl-5-(trifluoromethyl)phenyl]pyridine;1,2,3,4,5-pentafluoro-6-(3-phenylphenyl)benzene;2-[4-(2,3,4,6-tetrafluoro-5-methylphenyl)phenyl]pyridine is C[n+]1c(-c2ccccc2)sc2ccccc21.Cc1c(F)c(F)c(F)c(-c2ccc(-c3ccccn3)cc2)c1F.Cc1cc(-c2ccccn2)cc(C(F)(F)F)c1.Cc1cc(C(F)(F)F)ccc1-c1ccccn1.Fc1c(F)c(F)c(-c2cccc(-c3ccccc3)c2)c(F)c1F.
What is the InChIKey of 3-methyl-2-phenyl-1,3-benzothiazol-3-ium;2-[2-methyl-4-(trifluoromethyl)phenyl]pyridine;2-[3-methyl-5-(trifluoromethyl)phenyl]pyridine;1,2,3,4,5-pentafluoro-6-(3-phenylphenyl)benzene;2-[4-(2,3,4,6-tetrafluoro-5-methylphenyl)phenyl]pyridine?
The InChIKey is YFHBJGVEHDTEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F5.C18H11F4N.C14H12NS.2C13H10F3N/c19-14-13(15(20)17(22)18(23)16(14)21)12-8-4-7-11(9-12)10-5-2-1-3-6-10;1-10-15(19)14(17(21)18(22)16(10)20)12-7-5-11(6-8-12)13-4-2-3-9-23-13;1-15-12-9-5-6-10-13(12)16-14(15)11-7-3-2-4-8-11;1-9-8-10(13(14,15)16)5-6-11(9)12-4-2-3-7-17-12;1-9-6-10(12-4-2-3-5-17-12)8-11(7-9)13(14,15)16/h1-9H;2-9H,1H3;2-10H,1H3;2*2-8H,1H3/q;;+1;;.
What are the key properties of 3-methyl-2-phenyl-1,3-benzothiazol-3-ium;2-[2-methyl-4-(trifluoromethyl)phenyl]pyridine;2-[3-methyl-5-(trifluoromethyl)phenyl]pyridine;1,2,3,4,5-pentafluoro-6-(3-phenylphenyl)benzene;2-[4-(2,3,4,6-tetrafluoro-5-methylphenyl)phenyl]pyridine?
3-methyl-2-phenyl-1,3-benzothiazol-3-ium;2-[2-methyl-4-(trifluoromethyl)phenyl]pyridine;2-[3-methyl-5-(trifluoromethyl)phenyl]pyridine;1,2,3,4,5-pentafluoro-6-(3-phenylphenyl)benzene;2-[4-(2,3,4,6-tetrafluoro-5-methylphenyl)phenyl]pyridine has a molecular weight of 1338.32 g/mol, XLogP of 22.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-phenyl-1,3-benzothiazol-3-ium;2-[2-methyl-4-(trifluoromethyl)phenyl]pyridine;2-[3-methyl-5-(trifluoromethyl)phenyl]pyridine;1,2,3,4,5-pentafluoro-6-(3-phenylphenyl)benzene;2-[4-(2,3,4,6-tetrafluoro-5-methylphenyl)phenyl]pyridine is sourced from PubChem (CID 162227020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).