2,4,6-triphenyl-1-(2-phenylsulfanylethyl)pyridin-1-ium tetrafluoroborate

C31H26BF4NS — CID 13113563

IUPAC2,4,6-triphenyl-1-(2-phenylsulfanylethyl)pyridin-1-ium tetrafluoroborate
SMILESF[B-](F)(F)F.c1ccc(SCC[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1
InChIInChI=1S/C31H26NS.BF4/c1-5-13-25(14-6-1)28-23-30(26-15-7-2-8-16-26)32(21-22-33-29-19-11-4-12-20-29)31(24-28)27-17-9-3-10-18-27;2-1(3,4)5/h1-20,23-24H,21-22H2;/q+1;-1
InChIKeyZHZGGWIJRYKWDE-UHFFFAOYSA-N
MW531.43 g/mol
LogP9.07
Rot. Bonds7

About 2,4,6-triphenyl-1-(2-phenylsulfanylethyl)pyridin-1-ium tetrafluoroborate

2,4,6-triphenyl-1-(2-phenylsulfanylethyl)pyridin-1-ium tetrafluoroborate (PubChem CID 13113563) has the molecular formula C31H26BF4NS and a molecular weight of 531.43 g/mol. Its IUPAC name is 2,4,6-triphenyl-1-(2-phenylsulfanylethyl)pyridin-1-ium tetrafluoroborate.

Molecular Properties

Compound Name2,4,6-triphenyl-1-(2-phenylsulfanylethyl)pyridin-1-ium tetrafluoroborate
PubChem CID13113563
Molecular FormulaC31H26BF4NS
Molecular Weight531.43 g/mol
Exact Mass531.18
IUPAC Name2,4,6-triphenyl-1-(2-phenylsulfanylethyl)pyridin-1-ium tetrafluoroborate
SMILESF[B-](F)(F)F.c1ccc(SCC[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1
InChIInChI=1S/C31H26NS.BF4/c1-5-13-25(14-6-1)28-23-30(26-15-7-2-8-16-26)32(21-22-33-29-19-11-4-12-20-29)31(24-28)27-17-9-3-10-18-27;2-1(3,4)5/h1-20,23-24H,21-22H2;/q+1;-1
InChIKeyZHZGGWIJRYKWDE-UHFFFAOYSA-N
XLogP9.07
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.43
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2,4,6-triphenyl-1-(2-phenylsulfanylethyl)pyridin-1-ium tetrafluoroborate 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

2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethanol tetrafluoroborate
CID 11070211
1-octyl-2,4,6-triphenylpyridin-1-ium tetrafluoroborate
CID 12564811
2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl acetate
CID 3657877
trifluoromethanesulfonate;2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethanamine
CID 44888214
N-ethyl-2,4,6-triphenylpyridin-1-ium-1-amine tetrafluoroborate
CID 15580043
1-benzyl-2,4-diphenyl-6-pyridin-2-ylpyridin-1-ium tetrafluoroborate
CID 13016807
1-benzyl-4-(3-chlorophenyl)-2,6-diphenylpyridin-1-ium tetrafluoroborate
CID 12846148
2,4,6-triphenyl-N-prop-2-enylpyridin-1-ium-1-amine tetrafluoroborate
CID 15580033
5-[2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
CID 10578247
1-(furan-2-ylmethyl)-2,4,6-triphenylpyridin-1-ium
CID 5111420
2,4,6-triphenyl-1-(pyridin-4-ylmethyl)pyridin-1-ium
CID 4556019
1-(1-chloro-1-phenylpropan-2-yl)-2,4,6-triphenylpyridin-1-ium tetrafluoroborate
CID 13400524

Frequently Asked Questions

What is the IUPAC name of 2,4,6-triphenyl-1-(2-phenylsulfanylethyl)pyridin-1-ium tetrafluoroborate?
The IUPAC name of 2,4,6-triphenyl-1-(2-phenylsulfanylethyl)pyridin-1-ium tetrafluoroborate (CID 13113563) is 2,4,6-triphenyl-1-(2-phenylsulfanylethyl)pyridin-1-ium tetrafluoroborate.
What is the SMILES notation for 2,4,6-triphenyl-1-(2-phenylsulfanylethyl)pyridin-1-ium tetrafluoroborate?
The canonical SMILES for 2,4,6-triphenyl-1-(2-phenylsulfanylethyl)pyridin-1-ium tetrafluoroborate is F[B-](F)(F)F.c1ccc(SCC[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1.
What is the InChIKey of 2,4,6-triphenyl-1-(2-phenylsulfanylethyl)pyridin-1-ium tetrafluoroborate?
The InChIKey is ZHZGGWIJRYKWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26NS.BF4/c1-5-13-25(14-6-1)28-23-30(26-15-7-2-8-16-26)32(21-22-33-29-19-11-4-12-20-29)31(24-28)27-17-9-3-10-18-27;2-1(3,4)5/h1-20,23-24H,21-22H2;/q+1;-1.
What are the key properties of 2,4,6-triphenyl-1-(2-phenylsulfanylethyl)pyridin-1-ium tetrafluoroborate?
2,4,6-triphenyl-1-(2-phenylsulfanylethyl)pyridin-1-ium tetrafluoroborate has a molecular weight of 531.43 g/mol, XLogP of 9.07, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-triphenyl-1-(2-phenylsulfanylethyl)pyridin-1-ium tetrafluoroborate is sourced from PubChem (CID 13113563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).