1-benzyl-2-(2,5-dimethylphenyl)-4,6-diphenylpyridin-1-ium;trifluoromethanesulfonate

C33H28F3NO3S — CID 44888428

IUPAC1-benzyl-2-(2,5-dimethylphenyl)-4,6-diphenylpyridin-1-ium;trifluoromethanesulfonate
SMILESCc1ccc(C)c(-c2cc(-c3ccccc3)cc(-c3ccccc3)[n+]2Cc2ccccc2)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C32H28N.CHF3O3S/c1-24-18-19-25(2)30(20-24)32-22-29(27-14-8-4-9-15-27)21-31(28-16-10-5-11-17-28)33(32)23-26-12-6-3-7-13-26;2-1(3,4)8(5,6)7/h3-22H,23H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyFROKTTKMOUWGQT-UHFFFAOYSA-M
MW575.65 g/mol
LogP7.69
Rot. Bonds5

About 1-benzyl-2-(2,5-dimethylphenyl)-4,6-diphenylpyridin-1-ium;trifluoromethanesulfonate

1-benzyl-2-(2,5-dimethylphenyl)-4,6-diphenylpyridin-1-ium;trifluoromethanesulfonate (PubChem CID 44888428) has the molecular formula C33H28F3NO3S and a molecular weight of 575.65 g/mol. Its IUPAC name is 1-benzyl-2-(2,5-dimethylphenyl)-4,6-diphenylpyridin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-benzyl-2-(2,5-dimethylphenyl)-4,6-diphenylpyridin-1-ium;trifluoromethanesulfonate
PubChem CID44888428
Molecular FormulaC33H28F3NO3S
Molecular Weight575.65 g/mol
Exact Mass575.17
IUPAC Name1-benzyl-2-(2,5-dimethylphenyl)-4,6-diphenylpyridin-1-ium;trifluoromethanesulfonate
SMILESCc1ccc(C)c(-c2cc(-c3ccccc3)cc(-c3ccccc3)[n+]2Cc2ccccc2)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C32H28N.CHF3O3S/c1-24-18-19-25(2)30(20-24)32-22-29(27-14-8-4-9-15-27)21-31(28-16-10-5-11-17-28)33(32)23-26-12-6-3-7-13-26;2-1(3,4)8(5,6)7/h3-22H,23H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyFROKTTKMOUWGQT-UHFFFAOYSA-M
XLogP7.69
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.65
LogP ≤ 57.69
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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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(2,5-dimethylphenyl)-4,6-diphenylpyridin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1-benzyl-2-(2,5-dimethylphenyl)-4,6-diphenylpyridin-1-ium;trifluoromethanesulfonate (CID 44888428) is 1-benzyl-2-(2,5-dimethylphenyl)-4,6-diphenylpyridin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-benzyl-2-(2,5-dimethylphenyl)-4,6-diphenylpyridin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-benzyl-2-(2,5-dimethylphenyl)-4,6-diphenylpyridin-1-ium;trifluoromethanesulfonate is Cc1ccc(C)c(-c2cc(-c3ccccc3)cc(-c3ccccc3)[n+]2Cc2ccccc2)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-benzyl-2-(2,5-dimethylphenyl)-4,6-diphenylpyridin-1-ium;trifluoromethanesulfonate?
The InChIKey is FROKTTKMOUWGQT-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H28N.CHF3O3S/c1-24-18-19-25(2)30(20-24)32-22-29(27-14-8-4-9-15-27)21-31(28-16-10-5-11-17-28)33(32)23-26-12-6-3-7-13-26;2-1(3,4)8(5,6)7/h3-22H,23H2,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-benzyl-2-(2,5-dimethylphenyl)-4,6-diphenylpyridin-1-ium;trifluoromethanesulfonate?
1-benzyl-2-(2,5-dimethylphenyl)-4,6-diphenylpyridin-1-ium;trifluoromethanesulfonate has a molecular weight of 575.65 g/mol, XLogP of 7.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(2,5-dimethylphenyl)-4,6-diphenylpyridin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 44888428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).