1-methyl-2,6-bis[2-[4-(4-methylphenyl)phenyl]ethynyl]pyridin-1-ium;trifluoromethanesulfonate

C37H28F3NO3S — CID 122181654

IUPAC1-methyl-2,6-bis[2-[4-(4-methylphenyl)phenyl]ethynyl]pyridin-1-ium;trifluoromethanesulfonate
SMILESCc1ccc(-c2ccc(C#Cc3cccc(C#Cc4ccc(-c5ccc(C)cc5)cc4)[n+]3C)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C36H28N.CHF3O3S/c1-27-7-17-31(18-8-27)33-21-11-29(12-22-33)15-25-35-5-4-6-36(37(35)3)26-16-30-13-23-34(24-14-30)32-19-9-28(2)10-20-32;2-1(3,4)8(5,6)7/h4-14,17-24H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyDHSPIKQYPLRMDQ-UHFFFAOYSA-M
MW623.70 g/mol
LogP7.31
Rot. Bonds2

About 1-methyl-2,6-bis[2-[4-(4-methylphenyl)phenyl]ethynyl]pyridin-1-ium;trifluoromethanesulfonate

1-methyl-2,6-bis[2-[4-(4-methylphenyl)phenyl]ethynyl]pyridin-1-ium;trifluoromethanesulfonate (PubChem CID 122181654) has the molecular formula C37H28F3NO3S and a molecular weight of 623.70 g/mol. Its IUPAC name is 1-methyl-2,6-bis[2-[4-(4-methylphenyl)phenyl]ethynyl]pyridin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-methyl-2,6-bis[2-[4-(4-methylphenyl)phenyl]ethynyl]pyridin-1-ium;trifluoromethanesulfonate
PubChem CID122181654
Molecular FormulaC37H28F3NO3S
Molecular Weight623.70 g/mol
Exact Mass623.17
IUPAC Name1-methyl-2,6-bis[2-[4-(4-methylphenyl)phenyl]ethynyl]pyridin-1-ium;trifluoromethanesulfonate
SMILESCc1ccc(-c2ccc(C#Cc3cccc(C#Cc4ccc(-c5ccc(C)cc5)cc4)[n+]3C)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C36H28N.CHF3O3S/c1-27-7-17-31(18-8-27)33-21-11-29(12-22-33)15-25-35-5-4-6-36(37(35)3)26-16-30-13-23-34(24-14-30)32-19-9-28(2)10-20-32;2-1(3,4)8(5,6)7/h4-14,17-24H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyDHSPIKQYPLRMDQ-UHFFFAOYSA-M
XLogP7.31
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.70
LogP ≤ 57.31
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-[2-[6-[2-[4-(4-hydroxyphenyl)phenyl]ethynyl]-1-methylpyridin-1-ium-2-yl]ethynyl]phenyl]phenol;trifluoromethanesulfonate
CID 122181658
2,6-bis[2-[4-(3-chlorophenyl)phenyl]ethynyl]-1-methylpyridin-1-ium;trifluoromethanesulfonate
CID 122181652
1-methyl-2,6-bis[2-(4-methylphenyl)ethyl]pyridin-1-ium;trifluoromethanesulfonate
CID 71606876
2,6-bis[2-(4-methoxyphenyl)ethynyl]-1-methylpyridin-1-ium
CID 71606234
1-[4-[2-[4-(4-methylphenyl)phenyl]ethynyl]phenyl]ethanone
CID 18738024
4-methyl-1-(4-methylphenyl)pyridin-1-ium;trifluoromethanesulfonate
CID 155291514
iron(2+);bis(4-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine);bis(trifluoromethanesulfonate)
CID 139165193
3-(4-methylphenyl)-4-[4-[2-[4-[3-oxo-2,4-diphenyl-5-[4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]ethynyl]phenyl]-2,5-diphenylcyclopenta-2,4-dien-1-one
CID 123533466
1,1,1-trifluoro-4-(4-methylphenyl)but-3-yn-2-one
CID 11481265
2-[2-(4-methylphenyl)ethynyl]phenol
CID 20579578
[5-benzoyl-2-[2-(4-methylphenyl)ethynyl]phenyl] trifluoromethanesulfonate
CID 134838022
ditert-butyl(phenyl)-λ3-iodane;trifluoromethanesulfonate
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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,6-bis[2-[4-(4-methylphenyl)phenyl]ethynyl]pyridin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1-methyl-2,6-bis[2-[4-(4-methylphenyl)phenyl]ethynyl]pyridin-1-ium;trifluoromethanesulfonate (CID 122181654) is 1-methyl-2,6-bis[2-[4-(4-methylphenyl)phenyl]ethynyl]pyridin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-methyl-2,6-bis[2-[4-(4-methylphenyl)phenyl]ethynyl]pyridin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-methyl-2,6-bis[2-[4-(4-methylphenyl)phenyl]ethynyl]pyridin-1-ium;trifluoromethanesulfonate is Cc1ccc(-c2ccc(C#Cc3cccc(C#Cc4ccc(-c5ccc(C)cc5)cc4)[n+]3C)cc2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-methyl-2,6-bis[2-[4-(4-methylphenyl)phenyl]ethynyl]pyridin-1-ium;trifluoromethanesulfonate?
The InChIKey is DHSPIKQYPLRMDQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H28N.CHF3O3S/c1-27-7-17-31(18-8-27)33-21-11-29(12-22-33)15-25-35-5-4-6-36(37(35)3)26-16-30-13-23-34(24-14-30)32-19-9-28(2)10-20-32;2-1(3,4)8(5,6)7/h4-14,17-24H,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-methyl-2,6-bis[2-[4-(4-methylphenyl)phenyl]ethynyl]pyridin-1-ium;trifluoromethanesulfonate?
1-methyl-2,6-bis[2-[4-(4-methylphenyl)phenyl]ethynyl]pyridin-1-ium;trifluoromethanesulfonate has a molecular weight of 623.70 g/mol, XLogP of 7.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,6-bis[2-[4-(4-methylphenyl)phenyl]ethynyl]pyridin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 122181654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).