1-benzyl-2,4,6-triphenylpyridin-1-ium;trifluoromethanesulfonate

C31H24F3NO3S — CID 12655994

IUPAC1-benzyl-2,4,6-triphenylpyridin-1-ium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1ccc(C[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1
InChIInChI=1S/C30H24N.CHF3O3S/c1-5-13-24(14-6-1)23-31-29(26-17-9-3-10-18-26)21-28(25-15-7-2-8-16-25)22-30(31)27-19-11-4-12-20-27;2-1(3,4)8(5,6)7/h1-22H,23H2;(H,5,6,7)/q+1;/p-1
InChIKeyDGSCWIKLFDJOMD-UHFFFAOYSA-M
MW547.60 g/mol
LogP7.07
Rot. Bonds5

About 1-benzyl-2,4,6-triphenylpyridin-1-ium;trifluoromethanesulfonate

1-benzyl-2,4,6-triphenylpyridin-1-ium;trifluoromethanesulfonate (PubChem CID 12655994) has the molecular formula C31H24F3NO3S and a molecular weight of 547.60 g/mol. Its IUPAC name is 1-benzyl-2,4,6-triphenylpyridin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-benzyl-2,4,6-triphenylpyridin-1-ium;trifluoromethanesulfonate
PubChem CID12655994
Molecular FormulaC31H24F3NO3S
Molecular Weight547.60 g/mol
Exact Mass547.14
IUPAC Name1-benzyl-2,4,6-triphenylpyridin-1-ium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1ccc(C[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1
InChIInChI=1S/C30H24N.CHF3O3S/c1-5-13-24(14-6-1)23-31-29(26-17-9-3-10-18-26)21-28(25-15-7-2-8-16-25)22-30(31)27-19-11-4-12-20-27;2-1(3,4)8(5,6)7/h1-22H,23H2;(H,5,6,7)/q+1;/p-1
InChIKeyDGSCWIKLFDJOMD-UHFFFAOYSA-M
XLogP7.07
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.60
LogP ≤ 57.07
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-2,4,6-triphenylpyridin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1-benzyl-2,4,6-triphenylpyridin-1-ium;trifluoromethanesulfonate (CID 12655994) is 1-benzyl-2,4,6-triphenylpyridin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-benzyl-2,4,6-triphenylpyridin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-benzyl-2,4,6-triphenylpyridin-1-ium;trifluoromethanesulfonate is O=S(=O)([O-])C(F)(F)F.c1ccc(C[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1.
What is the InChIKey of 1-benzyl-2,4,6-triphenylpyridin-1-ium;trifluoromethanesulfonate?
The InChIKey is DGSCWIKLFDJOMD-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H24N.CHF3O3S/c1-5-13-24(14-6-1)23-31-29(26-17-9-3-10-18-26)21-28(25-15-7-2-8-16-25)22-30(31)27-19-11-4-12-20-27;2-1(3,4)8(5,6)7/h1-22H,23H2;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-benzyl-2,4,6-triphenylpyridin-1-ium;trifluoromethanesulfonate?
1-benzyl-2,4,6-triphenylpyridin-1-ium;trifluoromethanesulfonate has a molecular weight of 547.60 g/mol, XLogP of 7.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,4,6-triphenylpyridin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 12655994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).