trifluoromethanesulfonate;2,4,6-triphenyl-1-(1-phenylethyl)pyridin-1-ium

C32H26F3NO3S — CID 166437031

IUPACtrifluoromethanesulfonate;2,4,6-triphenyl-1-(1-phenylethyl)pyridin-1-ium
SMILESCC(c1ccccc1)[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C31H26N.CHF3O3S/c1-24(25-14-6-2-7-15-25)32-30(27-18-10-4-11-19-27)22-29(26-16-8-3-9-17-26)23-31(32)28-20-12-5-13-21-28;2-1(3,4)8(5,6)7/h2-24H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyGIIZFCNOOGQBSG-UHFFFAOYSA-M
MW561.63 g/mol
LogP7.64
Rot. Bonds5

About trifluoromethanesulfonate;2,4,6-triphenyl-1-(1-phenylethyl)pyridin-1-ium

trifluoromethanesulfonate;2,4,6-triphenyl-1-(1-phenylethyl)pyridin-1-ium (PubChem CID 166437031) has the molecular formula C32H26F3NO3S and a molecular weight of 561.63 g/mol. Its IUPAC name is trifluoromethanesulfonate;2,4,6-triphenyl-1-(1-phenylethyl)pyridin-1-ium.

Molecular Properties

Compound Nametrifluoromethanesulfonate;2,4,6-triphenyl-1-(1-phenylethyl)pyridin-1-ium
PubChem CID166437031
Molecular FormulaC32H26F3NO3S
Molecular Weight561.63 g/mol
Exact Mass561.16
IUPAC Nametrifluoromethanesulfonate;2,4,6-triphenyl-1-(1-phenylethyl)pyridin-1-ium
SMILESCC(c1ccccc1)[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C31H26N.CHF3O3S/c1-24(25-14-6-2-7-15-25)32-30(27-18-10-4-11-19-27)22-29(26-16-8-3-9-17-26)23-31(32)28-20-12-5-13-21-28;2-1(3,4)8(5,6)7/h2-24H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyGIIZFCNOOGQBSG-UHFFFAOYSA-M
XLogP7.64
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.63
LogP ≤ 57.64
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

1,2,4,6-Tetraphenylpyridin-1-ium perchlorate
CID 12477066
1-Butyl-2,4,6-triphenylpyridin-1-ium; tetrafluoroboranuide
CID 12377997
1-Methyl-2,4,6-triphenylpyridinium tetrafluoroborate
CID 12377995
4-[2-(2,4-Diphenyl-6-propylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate
CID 10507009
4-[2-(2-Methyl-4,6-diphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate
CID 10530223
4-[2-(2-Butyl-4,6-diphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate
CID 10531119
4-[2-(2-Ethyl-4,6-diphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate
CID 10554523
4-[2-(2,4-Diphenyl-6-propan-2-ylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate
CID 10626619
4-[2-(2,4,6-Triphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate
CID 10698664
4-[(2-Butyl-4,6-diphenylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate
CID 10745371
4-[(2,4-Diphenyl-6-propan-2-ylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate
CID 10768870
4-[(2,4-Diphenyl-6-propylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate
CID 10792608

Frequently Asked Questions

What is the IUPAC name of trifluoromethanesulfonate;2,4,6-triphenyl-1-(1-phenylethyl)pyridin-1-ium?
The IUPAC name of trifluoromethanesulfonate;2,4,6-triphenyl-1-(1-phenylethyl)pyridin-1-ium (CID 166437031) is trifluoromethanesulfonate;2,4,6-triphenyl-1-(1-phenylethyl)pyridin-1-ium.
What is the SMILES notation for trifluoromethanesulfonate;2,4,6-triphenyl-1-(1-phenylethyl)pyridin-1-ium?
The canonical SMILES for trifluoromethanesulfonate;2,4,6-triphenyl-1-(1-phenylethyl)pyridin-1-ium is CC(c1ccccc1)[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of trifluoromethanesulfonate;2,4,6-triphenyl-1-(1-phenylethyl)pyridin-1-ium?
The InChIKey is GIIZFCNOOGQBSG-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H26N.CHF3O3S/c1-24(25-14-6-2-7-15-25)32-30(27-18-10-4-11-19-27)22-29(26-16-8-3-9-17-26)23-31(32)28-20-12-5-13-21-28;2-1(3,4)8(5,6)7/h2-24H,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of trifluoromethanesulfonate;2,4,6-triphenyl-1-(1-phenylethyl)pyridin-1-ium?
trifluoromethanesulfonate;2,4,6-triphenyl-1-(1-phenylethyl)pyridin-1-ium has a molecular weight of 561.63 g/mol, XLogP of 7.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethanesulfonate;2,4,6-triphenyl-1-(1-phenylethyl)pyridin-1-ium is sourced from PubChem (CID 166437031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).