4-(4-fluorophenyl)-1-(1-phenylethyl)-2,6-bis[4-(trifluoromethyl)phenyl]pyridin-1-ium;trifluoromethanesulfonate

C34H23F10NO3S — CID 166437032

IUPAC4-(4-fluorophenyl)-1-(1-phenylethyl)-2,6-bis[4-(trifluoromethyl)phenyl]pyridin-1-ium;trifluoromethanesulfonate
SMILESCC(c1ccccc1)[n+]1c(-c2ccc(C(F)(F)F)cc2)cc(-c2ccc(F)cc2)cc1-c1ccc(C(F)(F)F)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C33H23F7N.CHF3O3S/c1-21(22-5-3-2-4-6-22)41-30(24-7-13-27(14-8-24)32(35,36)37)19-26(23-11-17-29(34)18-12-23)20-31(41)25-9-15-28(16-10-25)33(38,39)40;2-1(3,4)8(5,6)7/h2-21H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyXJDGIDQSAMIRFQ-UHFFFAOYSA-M
MW715.61 g/mol
LogP9.81
Rot. Bonds5

About 4-(4-fluorophenyl)-1-(1-phenylethyl)-2,6-bis[4-(trifluoromethyl)phenyl]pyridin-1-ium;trifluoromethanesulfonate

4-(4-fluorophenyl)-1-(1-phenylethyl)-2,6-bis[4-(trifluoromethyl)phenyl]pyridin-1-ium;trifluoromethanesulfonate (PubChem CID 166437032) has the molecular formula C34H23F10NO3S and a molecular weight of 715.61 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-1-(1-phenylethyl)-2,6-bis[4-(trifluoromethyl)phenyl]pyridin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name4-(4-fluorophenyl)-1-(1-phenylethyl)-2,6-bis[4-(trifluoromethyl)phenyl]pyridin-1-ium;trifluoromethanesulfonate
PubChem CID166437032
Molecular FormulaC34H23F10NO3S
Molecular Weight715.61 g/mol
Exact Mass715.12
IUPAC Name4-(4-fluorophenyl)-1-(1-phenylethyl)-2,6-bis[4-(trifluoromethyl)phenyl]pyridin-1-ium;trifluoromethanesulfonate
SMILESCC(c1ccccc1)[n+]1c(-c2ccc(C(F)(F)F)cc2)cc(-c2ccc(F)cc2)cc1-c1ccc(C(F)(F)F)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C33H23F7N.CHF3O3S/c1-21(22-5-3-2-4-6-22)41-30(24-7-13-27(14-8-24)32(35,36)37)19-26(23-11-17-29(34)18-12-23)20-31(41)25-9-15-28(16-10-25)33(38,39)40;2-1(3,4)8(5,6)7/h2-21H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyXJDGIDQSAMIRFQ-UHFFFAOYSA-M
XLogP9.81
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.61
LogP ≤ 59.81
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'}

Analyze 4-(4-fluorophenyl)-1-(1-phenylethyl)-2,6-bis[4-(trifluoromethyl)phenyl]pyridin-1-ium;trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Butyl-2,4,6-triphenylpyridin-1-ium; tetrafluoroboranuide
CID 12377997
1-Methyl-2,4,6-triphenylpyridinium tetrafluoroborate
CID 12377995
2,4,6-Tris(4-methylphenyl)-1-phenylpyridin-1-ium perchlorate
CID 12627143
2-(4-Methylphenyl)-1,4,6-triphenylpyridin-1-ium perchlorate
CID 12627144
2,4,6-Tris(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyridin-1-ium perchlorate
CID 12647563
2-Methyl-4,6-diphenyl-1-(2-phenylethyl)pyridin-1-ium perchlorate
CID 12694583
1-[(4-Fluorophenyl)methyl]-2,4,6-triphenylpyridin-1-ium perchlorate
CID 24892493
1-Methyl-2,6-bis[2-(4-phenylphenyl)ethynyl]pyridin-1-ium
CID 71606232
1-Methyl-2,6-bis[2-(4-phenylphenyl)ethyl]pyridin-1-ium
CID 122181622
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
2,6-Bis[2-[4-(3-chlorophenyl)phenyl]ethynyl]-1-methylpyridin-1-ium;trifluoromethanesulfonate
CID 122181652

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-1-(1-phenylethyl)-2,6-bis[4-(trifluoromethyl)phenyl]pyridin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 4-(4-fluorophenyl)-1-(1-phenylethyl)-2,6-bis[4-(trifluoromethyl)phenyl]pyridin-1-ium;trifluoromethanesulfonate (CID 166437032) is 4-(4-fluorophenyl)-1-(1-phenylethyl)-2,6-bis[4-(trifluoromethyl)phenyl]pyridin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 4-(4-fluorophenyl)-1-(1-phenylethyl)-2,6-bis[4-(trifluoromethyl)phenyl]pyridin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 4-(4-fluorophenyl)-1-(1-phenylethyl)-2,6-bis[4-(trifluoromethyl)phenyl]pyridin-1-ium;trifluoromethanesulfonate is CC(c1ccccc1)[n+]1c(-c2ccc(C(F)(F)F)cc2)cc(-c2ccc(F)cc2)cc1-c1ccc(C(F)(F)F)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 4-(4-fluorophenyl)-1-(1-phenylethyl)-2,6-bis[4-(trifluoromethyl)phenyl]pyridin-1-ium;trifluoromethanesulfonate?
The InChIKey is XJDGIDQSAMIRFQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H23F7N.CHF3O3S/c1-21(22-5-3-2-4-6-22)41-30(24-7-13-27(14-8-24)32(35,36)37)19-26(23-11-17-29(34)18-12-23)20-31(41)25-9-15-28(16-10-25)33(38,39)40;2-1(3,4)8(5,6)7/h2-21H,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 4-(4-fluorophenyl)-1-(1-phenylethyl)-2,6-bis[4-(trifluoromethyl)phenyl]pyridin-1-ium;trifluoromethanesulfonate?
4-(4-fluorophenyl)-1-(1-phenylethyl)-2,6-bis[4-(trifluoromethyl)phenyl]pyridin-1-ium;trifluoromethanesulfonate has a molecular weight of 715.61 g/mol, XLogP of 9.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-1-(1-phenylethyl)-2,6-bis[4-(trifluoromethyl)phenyl]pyridin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 166437032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).