4-tert-butyl-1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium;2-[4,6-difluoro-2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium;1-methyl-2-[2,4,6-trimethyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium

C92H104F5N15+10 — CID 158855641

IUPAC4-tert-butyl-1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium;2-[4,6-difluoro-2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium;1-methyl-2-[2,4,6-trimethyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium
SMILESCc1c(-c2cc(C(C)(C)C)cc[n+]2C)cccc1-n1ccc[n+]1C.Cc1c(-c2cccc[n+]2C)c(F)cc(F)c1-n1ccc[n+]1C.Cc1c(-c2cccc[n+]2C)cc(C(F)(F)F)cc1-n1ccc[n+]1C.Cc1c(-c2cccc[n+]2C)cccc1-n1ccc[n+]1C.Cc1cc(C)c(-n2ccc[n+]2C)c(C)c1-c1cccc[n+]1C
InChIInChI=1S/C21H27N3.C19H23N3.C18H18F3N3.C17H17F2N3.C17H19N3/c1-16-18(9-7-10-19(16)24-13-8-12-23(24)6)20-15-17(21(2,3)4)11-14-22(20)5;1-14-13-15(2)19(22-12-8-11-21(22)5)16(3)18(14)17-9-6-7-10-20(17)4;1-13-15(16-7-4-5-8-22(16)2)11-14(18(19,20)21)12-17(13)24-10-6-9-23(24)3;1-12-16(15-7-4-5-8-20(15)2)13(18)11-14(19)17(12)22-10-6-9-21(22)3;1-14-15(17-9-4-5-11-18(17)2)8-6-10-16(14)20-13-7-12-19(20)3/h7-15H,1-6H3;6-13H,1-5H3;4-12H,1-3H3;4-11H,1-3H3;4-13H,1-3H3/q5*+2
InChIKeyCRAKNXPVWHXFRG-UHFFFAOYSA-N
MW1514.94 g/mol
LogP13.72
Rot. Bonds10

About 4-tert-butyl-1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium;2-[4,6-difluoro-2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium;1-methyl-2-[2,4,6-trimethyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium

4-tert-butyl-1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium;2-[4,6-difluoro-2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium;1-methyl-2-[2,4,6-trimethyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium (PubChem CID 158855641) has the molecular formula C92H104F5N15+10 and a molecular weight of 1514.94 g/mol. Its IUPAC name is 4-tert-butyl-1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium;2-[4,6-difluoro-2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium;1-methyl-2-[2,4,6-trimethyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium.

Molecular Properties

Compound Name4-tert-butyl-1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium;2-[4,6-difluoro-2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium;1-methyl-2-[2,4,6-trimethyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium
PubChem CID158855641
Molecular FormulaC92H104F5N15+10
Molecular Weight1514.94 g/mol
Exact Mass1513.85
IUPAC Name4-tert-butyl-1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium;2-[4,6-difluoro-2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium;1-methyl-2-[2,4,6-trimethyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium
SMILESCc1c(-c2cc(C(C)(C)C)cc[n+]2C)cccc1-n1ccc[n+]1C.Cc1c(-c2cccc[n+]2C)c(F)cc(F)c1-n1ccc[n+]1C.Cc1c(-c2cccc[n+]2C)cc(C(F)(F)F)cc1-n1ccc[n+]1C.Cc1c(-c2cccc[n+]2C)cccc1-n1ccc[n+]1C.Cc1cc(C)c(-n2ccc[n+]2C)c(C)c1-c1cccc[n+]1C
InChIInChI=1S/C21H27N3.C19H23N3.C18H18F3N3.C17H17F2N3.C17H19N3/c1-16-18(9-7-10-19(16)24-13-8-12-23(24)6)20-15-17(21(2,3)4)11-14-22(20)5;1-14-13-15(2)19(22-12-8-11-21(22)5)16(3)18(14)17-9-6-7-10-20(17)4;1-13-15(16-7-4-5-8-22(16)2)11-14(18(19,20)21)12-17(13)24-10-6-9-23(24)3;1-12-16(15-7-4-5-8-20(15)2)13(18)11-14(19)17(12)22-10-6-9-21(22)3;1-14-15(17-9-4-5-11-18(17)2)8-6-10-16(14)20-13-7-12-19(20)3/h7-15H,1-6H3;6-13H,1-5H3;4-12H,1-3H3;4-11H,1-3H3;4-13H,1-3H3/q5*+2
InChIKeyCRAKNXPVWHXFRG-UHFFFAOYSA-N
XLogP13.72
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001514.94
LogP ≤ 513.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium;2-[4,6-difluoro-2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium;1-methyl-2-[2,4,6-trimethyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium with MolForge

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Related Compounds

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CID 139144029
6-[2-[5-[9-[3-[2,7-Bis(2-phenylpyridin-3-yl)carbazol-9-yl]-2-cyano-6-[2-(trifluoromethyl)phenyl]phenyl]-7-(2-phenylpyridin-3-yl)carbazol-2-yl]-6-phenylpyridin-3-yl]-6-(2-phenylpyridin-3-yl)carbazol-9-yl]-2-[3-(2-phenylpyridin-3-yl)carbazol-9-yl]-3-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386666
2-[3-[5-[9-[4-Cyano-2-[3-[6-[4-[2-cyano-4,5-bis[3-(2-phenyl-3-pyridinyl)carbazol-9-yl]phenyl]-3-(trifluoromethyl)phenyl]-2-phenyl-3-pyridinyl]-6-(2-phenyl-3-pyridinyl)carbazol-9-yl]-5-[2-(trifluoromethyl)phenyl]phenyl]-6-(2-phenyl-3-pyridinyl)carbazol-3-yl]-6-phenyl-3-pyridinyl]-2-methylcarbazol-9-yl]-6-(2-methylcarbazol-9-yl)-3-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386717
2,6-Bis[3,6-bis(2-phenyl-4-pyridinyl)carbazol-9-yl]-4-[4-[5-[9-[2-cyano-3-[3-(2-phenyl-3-pyridinyl)carbazol-9-yl]-5-[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-6-phenyl-2-pyridinyl]-2-(trifluoromethyl)phenyl]benzonitrile
CID 137386818
7-[3-[1-[[(1S,3R)-3-fluorocyclopentyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-4-[(2S,4S)-4-fluoro-2-[[4-[2-[4-[(2S,4R)-4-fluoro-2-[[4-(6-methyl-2-quinolin-7-yl-3-pyridinyl)pyrazol-1-yl]methyl]cyclopentyl]quinolin-7-yl]-6-methyl-3-pyridinyl]pyrazol-1-yl]methyl]cyclopentyl]quinoline
CID 137388803
3-fluoro-4-[(2S,4S)-4-fluoro-2-[[4-[2-[4-[(2R,4S)-4-fluoro-2-[[4-(6-methyl-2-quinolin-7-yl-3-pyridinyl)pyrazol-1-yl]methyl]cyclopentyl]quinolin-7-yl]-6-methyl-3-pyridinyl]pyrazol-1-yl]methyl]cyclopentyl]-7-[6-methyl-3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]quinoline
CID 137392128
6-[3,6-Bis(2-phenylpyridin-3-yl)carbazol-9-yl]-2-[3-[5-[5-[9-[3-[2,7-bis(2-phenylpyridin-3-yl)carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]-2-cyanophenyl]-7-(2-phenylpyridin-3-yl)carbazol-2-yl]-6-phenylpyridin-3-yl]-2-phenylpyridin-3-yl]-6-(2-phenylpyridin-3-yl)carbazol-9-yl]-3-[2,6-bis(trifluoromethyl)phenyl]benzonitrile
CID 137393455
9-[2,6-Bis[4-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]pyridin-3-yl]-4-(trifluoromethyl)phenyl]-3-(3,5-dimethylphenyl)-6-[2-[[3,5-dimethyl-4-[9-[3-[5-(trifluoromethyl)-2-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]-3-[4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]pyridin-3-yl]phenyl]pyridin-4-yl]carbazol-3-yl]phenyl]methyl]-3,5-dimethylphenyl]carbazole
CID 139313534
4-[5-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-pyrido[4,3-b]indol-5-ylphenyl)propan-2-yl]phenyl]pyrido[4,3-b]indol-9-yl]-9-[4-[(4-pyrido[3,4-b]indol-9-ylphenyl)methyl]phenyl]pyrido[3,4-b]indole
CID 144464411
5-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-pyrido[4,3-b]indol-5-ylphenyl)propan-2-yl]phenyl]-1-[9-[4-[(4-pyrido[3,4-b]indol-9-ylphenyl)methyl]phenyl]pyrido[3,4-b]indol-5-yl]pyrido[4,3-b]indole
CID 144549362
5-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-pyrido[4,3-b]indol-5-ylphenyl)propan-2-yl]phenyl]-1-[9-[4-[(4-pyrido[3,4-b]indol-9-ylcyclohexa-1,5-dien-1-yl)methyl]phenyl]pyrido[3,4-b]indol-5-yl]pyrido[4,3-b]indole
CID 145624580
3-[2-[3,6-Bis(2-phenylpyridin-3-yl)carbazol-9-yl]-6-[3-[6-[3-[9-[3-[2,7-bis(2-phenylpyridin-3-yl)carbazol-9-yl]-2-(3-cyanophenyl)-5-(trifluoromethyl)phenyl]-7-(2-phenylpyridin-3-yl)carbazol-2-yl]-2-phenylpyridin-4-yl]-2-phenylpyridin-3-yl]-6-(2-phenylpyridin-3-yl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 146238257

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium;2-[4,6-difluoro-2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium;1-methyl-2-[2,4,6-trimethyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium?
The IUPAC name of 4-tert-butyl-1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium;2-[4,6-difluoro-2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium;1-methyl-2-[2,4,6-trimethyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium (CID 158855641) is 4-tert-butyl-1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium;2-[4,6-difluoro-2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium;1-methyl-2-[2,4,6-trimethyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium.
What is the SMILES notation for 4-tert-butyl-1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium;2-[4,6-difluoro-2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium;1-methyl-2-[2,4,6-trimethyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium?
The canonical SMILES for 4-tert-butyl-1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium;2-[4,6-difluoro-2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium;1-methyl-2-[2,4,6-trimethyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium is Cc1c(-c2cc(C(C)(C)C)cc[n+]2C)cccc1-n1ccc[n+]1C.Cc1c(-c2cccc[n+]2C)c(F)cc(F)c1-n1ccc[n+]1C.Cc1c(-c2cccc[n+]2C)cc(C(F)(F)F)cc1-n1ccc[n+]1C.Cc1c(-c2cccc[n+]2C)cccc1-n1ccc[n+]1C.Cc1cc(C)c(-n2ccc[n+]2C)c(C)c1-c1cccc[n+]1C.
What is the InChIKey of 4-tert-butyl-1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium;2-[4,6-difluoro-2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium;1-methyl-2-[2,4,6-trimethyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium?
The InChIKey is CRAKNXPVWHXFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3.C19H23N3.C18H18F3N3.C17H17F2N3.C17H19N3/c1-16-18(9-7-10-19(16)24-13-8-12-23(24)6)20-15-17(21(2,3)4)11-14-22(20)5;1-14-13-15(2)19(22-12-8-11-21(22)5)16(3)18(14)17-9-6-7-10-20(17)4;1-13-15(16-7-4-5-8-22(16)2)11-14(18(19,20)21)12-17(13)24-10-6-9-23(24)3;1-12-16(15-7-4-5-8-20(15)2)13(18)11-14(19)17(12)22-10-6-9-21(22)3;1-14-15(17-9-4-5-11-18(17)2)8-6-10-16(14)20-13-7-12-19(20)3/h7-15H,1-6H3;6-13H,1-5H3;4-12H,1-3H3;4-11H,1-3H3;4-13H,1-3H3/q5*+2.
What are the key properties of 4-tert-butyl-1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium;2-[4,6-difluoro-2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium;1-methyl-2-[2,4,6-trimethyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium?
4-tert-butyl-1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium;2-[4,6-difluoro-2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium;1-methyl-2-[2,4,6-trimethyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium has a molecular weight of 1514.94 g/mol, XLogP of 13.72, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium;2-[4,6-difluoro-2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium;1-methyl-2-[2,4,6-trimethyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]pyridin-1-ium is sourced from PubChem (CID 158855641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).