3-methyl-2-(2-methylphenyl)-1,3-benzothiazol-3-ium;1-methyl-2-(2-methylphenyl)indazol-1-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

C74H58F11N5S+2 — CID 159175825

IUPAC3-methyl-2-(2-methylphenyl)-1,3-benzothiazol-3-ium;1-methyl-2-(2-methylphenyl)indazol-1-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
SMILESCc1cc(-c2ccccn2)cc(C(F)(F)F)c1.Cc1cc(C(F)(F)F)ccc1-c1ccccn1.Cc1ccccc1-c1sc2ccccc2[n+]1C.Cc1ccccc1-n1cc2ccccc2[n+]1C.Fc1c(F)c(F)c(-c2cccc(-c3ccccc3)c2)c(F)c1F
InChIInChI=1S/C18H9F5.C15H15N2.C15H14NS.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;1-12-7-3-5-9-14(12)17-11-13-8-4-6-10-15(13)16(17)2;1-11-7-3-4-8-12(11)15-16(2)13-9-5-6-10-14(13)17-15;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;3-11H,1-2H3;3-10H,1-2H3;2*2-8H,1H3/q;2*+1;;
InChIKeyQVLOPGAGNMQURQ-UHFFFAOYSA-N
MW1258.36 g/mol
LogP20.33
Rot. Bonds6

About 3-methyl-2-(2-methylphenyl)-1,3-benzothiazol-3-ium;1-methyl-2-(2-methylphenyl)indazol-1-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

3-methyl-2-(2-methylphenyl)-1,3-benzothiazol-3-ium;1-methyl-2-(2-methylphenyl)indazol-1-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 (PubChem CID 159175825) has the molecular formula C74H58F11N5S+2 and a molecular weight of 1258.36 g/mol. Its IUPAC name is 3-methyl-2-(2-methylphenyl)-1,3-benzothiazol-3-ium;1-methyl-2-(2-methylphenyl)indazol-1-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.

Molecular Properties

Compound Name3-methyl-2-(2-methylphenyl)-1,3-benzothiazol-3-ium;1-methyl-2-(2-methylphenyl)indazol-1-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
PubChem CID159175825
Molecular FormulaC74H58F11N5S+2
Molecular Weight1258.36 g/mol
Exact Mass1257.42
IUPAC Name3-methyl-2-(2-methylphenyl)-1,3-benzothiazol-3-ium;1-methyl-2-(2-methylphenyl)indazol-1-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
SMILESCc1cc(-c2ccccn2)cc(C(F)(F)F)c1.Cc1cc(C(F)(F)F)ccc1-c1ccccn1.Cc1ccccc1-c1sc2ccccc2[n+]1C.Cc1ccccc1-n1cc2ccccc2[n+]1C.Fc1c(F)c(F)c(-c2cccc(-c3ccccc3)c2)c(F)c1F
InChIInChI=1S/C18H9F5.C15H15N2.C15H14NS.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;1-12-7-3-5-9-14(12)17-11-13-8-4-6-10-15(13)16(17)2;1-11-7-3-4-8-12(11)15-16(2)13-9-5-6-10-14(13)17-15;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;3-11H,1-2H3;3-10H,1-2H3;2*2-8H,1H3/q;2*+1;;
InChIKeyQVLOPGAGNMQURQ-UHFFFAOYSA-N
XLogP20.33
TPSA38.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001258.36
LogP ≤ 520.33
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

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CID 22032266
2-[(Z)-2-(1-ethylpyrazol-4-yl)prop-1-enyl]-6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazole
CID 70833091
2-[3-(1-Ethylpyrazol-4-yl)butan-2-yl]-6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazole
CID 91208623
8-Butyl-14-[7,8-diethyl-7-methyl-4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]-22-methyl-3-thia-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene
CID 123469957
12-[7,7-Diethyl-4-(trifluoromethyl)-5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,8,10,12-hexaen-9-yl]-16-thia-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 123970859
2-(6-Fluoro-3-pyridinyl)-5-(1-methylpyrazol-4-yl)-1,3-benzothiazole
CID 137538058
2-(4-Fluoropiperidin-4-yl)-6-(2-methylindazol-5-yl)-1,3-benzothiazole
CID 149798311
4-Fluoro-6-(2-methylindazol-5-yl)-2-piperidin-4-yl-1,3-benzothiazole
CID 150087766
5-Ethyl-4-methyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-1,3-thiazole
CID 150763661
4-Fluoro-6-(2-methylindazol-5-yl)-2-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzothiazole
CID 151823616
6-(7-Fluoro-2-methylindazol-5-yl)-2-piperidin-4-yl-1,3-benzothiazole
CID 152451454

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-methylphenyl)-1,3-benzothiazol-3-ium;1-methyl-2-(2-methylphenyl)indazol-1-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?
The IUPAC name of 3-methyl-2-(2-methylphenyl)-1,3-benzothiazol-3-ium;1-methyl-2-(2-methylphenyl)indazol-1-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 (CID 159175825) is 3-methyl-2-(2-methylphenyl)-1,3-benzothiazol-3-ium;1-methyl-2-(2-methylphenyl)indazol-1-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.
What is the SMILES notation for 3-methyl-2-(2-methylphenyl)-1,3-benzothiazol-3-ium;1-methyl-2-(2-methylphenyl)indazol-1-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?
The canonical SMILES for 3-methyl-2-(2-methylphenyl)-1,3-benzothiazol-3-ium;1-methyl-2-(2-methylphenyl)indazol-1-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 is Cc1cc(-c2ccccn2)cc(C(F)(F)F)c1.Cc1cc(C(F)(F)F)ccc1-c1ccccn1.Cc1ccccc1-c1sc2ccccc2[n+]1C.Cc1ccccc1-n1cc2ccccc2[n+]1C.Fc1c(F)c(F)c(-c2cccc(-c3ccccc3)c2)c(F)c1F.
What is the InChIKey of 3-methyl-2-(2-methylphenyl)-1,3-benzothiazol-3-ium;1-methyl-2-(2-methylphenyl)indazol-1-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?
The InChIKey is QVLOPGAGNMQURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F5.C15H15N2.C15H14NS.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;1-12-7-3-5-9-14(12)17-11-13-8-4-6-10-15(13)16(17)2;1-11-7-3-4-8-12(11)15-16(2)13-9-5-6-10-14(13)17-15;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;3-11H,1-2H3;3-10H,1-2H3;2*2-8H,1H3/q;2*+1;;.
What are the key properties of 3-methyl-2-(2-methylphenyl)-1,3-benzothiazol-3-ium;1-methyl-2-(2-methylphenyl)indazol-1-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?
3-methyl-2-(2-methylphenyl)-1,3-benzothiazol-3-ium;1-methyl-2-(2-methylphenyl)indazol-1-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 has a molecular weight of 1258.36 g/mol, XLogP of 20.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-methylphenyl)-1,3-benzothiazol-3-ium;1-methyl-2-(2-methylphenyl)indazol-1-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 is sourced from PubChem (CID 159175825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).