1,4-bis(4-methylphenyl)benzene;5-[4-(1,6-dimethylpyridin-1-ium-3-yl)phenyl]-1,2-dimethylpyridin-1-ium;methane;trifluoromethanesulfonate

C42H44F3N2O3S+ — CID 158866650

IUPAC1,4-bis(4-methylphenyl)benzene;5-[4-(1,6-dimethylpyridin-1-ium-3-yl)phenyl]-1,2-dimethylpyridin-1-ium;methane;trifluoromethanesulfonate
SMILESC.Cc1ccc(-c2ccc(-c3ccc(C)[n+](C)c3)cc2)c[n+]1C.Cc1ccc(-c2ccc(-c3ccc(C)cc3)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C20H22N2.C20H18.CHF3O3S.CH4/c1-15-5-7-19(13-21(15)3)17-9-11-18(12-10-17)20-8-6-16(2)22(4)14-20;1-15-3-7-17(8-4-15)19-11-13-20(14-12-19)18-9-5-16(2)6-10-18;2-1(3,4)8(5,6)7;/h5-14H,1-4H3;3-14H,1-2H3;(H,5,6,7);1H4/q+2;;;/p-1
InChIKeyJBHWLFOUOJOJQQ-UHFFFAOYSA-M
MW713.89 g/mol
LogP9.61
Rot. Bonds4

About 1,4-bis(4-methylphenyl)benzene;5-[4-(1,6-dimethylpyridin-1-ium-3-yl)phenyl]-1,2-dimethylpyridin-1-ium;methane;trifluoromethanesulfonate

1,4-bis(4-methylphenyl)benzene;5-[4-(1,6-dimethylpyridin-1-ium-3-yl)phenyl]-1,2-dimethylpyridin-1-ium;methane;trifluoromethanesulfonate (PubChem CID 158866650) has the molecular formula C42H44F3N2O3S+ and a molecular weight of 713.89 g/mol. Its IUPAC name is 1,4-bis(4-methylphenyl)benzene;5-[4-(1,6-dimethylpyridin-1-ium-3-yl)phenyl]-1,2-dimethylpyridin-1-ium;methane;trifluoromethanesulfonate.

Molecular Properties

Compound Name1,4-bis(4-methylphenyl)benzene;5-[4-(1,6-dimethylpyridin-1-ium-3-yl)phenyl]-1,2-dimethylpyridin-1-ium;methane;trifluoromethanesulfonate
PubChem CID158866650
Molecular FormulaC42H44F3N2O3S+
Molecular Weight713.89 g/mol
Exact Mass713.30
IUPAC Name1,4-bis(4-methylphenyl)benzene;5-[4-(1,6-dimethylpyridin-1-ium-3-yl)phenyl]-1,2-dimethylpyridin-1-ium;methane;trifluoromethanesulfonate
SMILESC.Cc1ccc(-c2ccc(-c3ccc(C)[n+](C)c3)cc2)c[n+]1C.Cc1ccc(-c2ccc(-c3ccc(C)cc3)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C20H22N2.C20H18.CHF3O3S.CH4/c1-15-5-7-19(13-21(15)3)17-9-11-18(12-10-17)20-8-6-16(2)22(4)14-20;1-15-3-7-17(8-4-15)19-11-13-20(14-12-19)18-9-5-16(2)6-10-18;2-1(3,4)8(5,6)7;/h5-14H,1-4H3;3-14H,1-2H3;(H,5,6,7);1H4/q+2;;;/p-1
InChIKeyJBHWLFOUOJOJQQ-UHFFFAOYSA-M
XLogP9.61
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.89
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2-Phenyl-5-[(5-phenyl-3-pyridinyl)methyl]pyridine
CID 73356736
1-[3-[4-[4-[3-(3,4-Dimethylpyridin-1-ium-1-yl)propyl]phenyl]phenyl]propyl]-3,4-dimethylpyridin-1-ium dibromide
CID 24743361
1,4-Bis[4-(1-pyridinium)styryl)]benzene ditosylate
CID 6505042
2,4,6-Tris(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyridin-1-ium perchlorate
CID 12647563
1-[[2-Fluoro-4-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]-4-methylsulfonylpiperazine
CID 56665736
1-Methylsulfonyl-4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 56675898
1-Methyl-2,6-bis[2-[4-(2-methylphenyl)phenyl]ethynyl]pyridin-1-ium;trifluoromethanesulfonate
CID 122181646
1-Methyl-2,6-bis[2-[4-(3-methylphenyl)phenyl]ethynyl]pyridin-1-ium;trifluoromethanesulfonate
CID 122181648
1-Methyl-2,6-bis[2-[4-(4-methylphenyl)phenyl]ethynyl]pyridin-1-ium;trifluoromethanesulfonate
CID 122181654
Methyl[4-(4-phenylpiperidyl)-2-(2-pyridyl)butyl](phenylsulfonyl)amine
CID 479878
SN 18071
CID 125712
1-Methyl-4-[4-(1-methyl-2,6-diphenylpyridin-1-ium-4-yl)butyl]-2,6-diphenylpyridin-1-ium
CID 2306810

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(4-methylphenyl)benzene;5-[4-(1,6-dimethylpyridin-1-ium-3-yl)phenyl]-1,2-dimethylpyridin-1-ium;methane;trifluoromethanesulfonate?
The IUPAC name of 1,4-bis(4-methylphenyl)benzene;5-[4-(1,6-dimethylpyridin-1-ium-3-yl)phenyl]-1,2-dimethylpyridin-1-ium;methane;trifluoromethanesulfonate (CID 158866650) is 1,4-bis(4-methylphenyl)benzene;5-[4-(1,6-dimethylpyridin-1-ium-3-yl)phenyl]-1,2-dimethylpyridin-1-ium;methane;trifluoromethanesulfonate.
What is the SMILES notation for 1,4-bis(4-methylphenyl)benzene;5-[4-(1,6-dimethylpyridin-1-ium-3-yl)phenyl]-1,2-dimethylpyridin-1-ium;methane;trifluoromethanesulfonate?
The canonical SMILES for 1,4-bis(4-methylphenyl)benzene;5-[4-(1,6-dimethylpyridin-1-ium-3-yl)phenyl]-1,2-dimethylpyridin-1-ium;methane;trifluoromethanesulfonate is C.Cc1ccc(-c2ccc(-c3ccc(C)[n+](C)c3)cc2)c[n+]1C.Cc1ccc(-c2ccc(-c3ccc(C)cc3)cc2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1,4-bis(4-methylphenyl)benzene;5-[4-(1,6-dimethylpyridin-1-ium-3-yl)phenyl]-1,2-dimethylpyridin-1-ium;methane;trifluoromethanesulfonate?
The InChIKey is JBHWLFOUOJOJQQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H22N2.C20H18.CHF3O3S.CH4/c1-15-5-7-19(13-21(15)3)17-9-11-18(12-10-17)20-8-6-16(2)22(4)14-20;1-15-3-7-17(8-4-15)19-11-13-20(14-12-19)18-9-5-16(2)6-10-18;2-1(3,4)8(5,6)7;/h5-14H,1-4H3;3-14H,1-2H3;(H,5,6,7);1H4/q+2;;;/p-1.
What are the key properties of 1,4-bis(4-methylphenyl)benzene;5-[4-(1,6-dimethylpyridin-1-ium-3-yl)phenyl]-1,2-dimethylpyridin-1-ium;methane;trifluoromethanesulfonate?
1,4-bis(4-methylphenyl)benzene;5-[4-(1,6-dimethylpyridin-1-ium-3-yl)phenyl]-1,2-dimethylpyridin-1-ium;methane;trifluoromethanesulfonate has a molecular weight of 713.89 g/mol, XLogP of 9.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(4-methylphenyl)benzene;5-[4-(1,6-dimethylpyridin-1-ium-3-yl)phenyl]-1,2-dimethylpyridin-1-ium;methane;trifluoromethanesulfonate is sourced from PubChem (CID 158866650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).