4-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-2,6-diphenylpyridin-1-ium tetrafluoroborate

C26H18BF10N — CID 10578472

IUPAC4-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-2,6-diphenylpyridin-1-ium tetrafluoroborate
SMILESC[n+]1c(-c2ccccc2)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1-c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C26H18F6N.BF4/c1-33-23(17-8-4-2-5-9-17)14-20(15-24(33)18-10-6-3-7-11-18)19-12-21(25(27,28)29)16-22(13-19)26(30,31)32;2-1(3,4)5/h2-16H,1H3;/q+1;-1
InChIKeyXZOUIPQISBNZKA-UHFFFAOYSA-N
MW545.23 g/mol
LogP8.85
Rot. Bonds3

About 4-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-2,6-diphenylpyridin-1-ium tetrafluoroborate

4-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-2,6-diphenylpyridin-1-ium tetrafluoroborate (PubChem CID 10578472) has the molecular formula C26H18BF10N and a molecular weight of 545.23 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-2,6-diphenylpyridin-1-ium tetrafluoroborate.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-2,6-diphenylpyridin-1-ium tetrafluoroborate
PubChem CID10578472
Molecular FormulaC26H18BF10N
Molecular Weight545.23 g/mol
Exact Mass545.14
IUPAC Name4-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-2,6-diphenylpyridin-1-ium tetrafluoroborate
SMILESC[n+]1c(-c2ccccc2)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1-c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C26H18F6N.BF4/c1-33-23(17-8-4-2-5-9-17)14-20(15-24(33)18-10-6-3-7-11-18)19-12-21(25(27,28)29)16-22(13-19)26(30,31)32;2-1(3,4)5/h2-16H,1H3;/q+1;-1
InChIKeyXZOUIPQISBNZKA-UHFFFAOYSA-N
XLogP8.85
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.23
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-2,6-diphenylpyridin-1-ium tetrafluoroborate?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-2,6-diphenylpyridin-1-ium tetrafluoroborate (CID 10578472) is 4-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-2,6-diphenylpyridin-1-ium tetrafluoroborate.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-2,6-diphenylpyridin-1-ium tetrafluoroborate?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-2,6-diphenylpyridin-1-ium tetrafluoroborate is C[n+]1c(-c2ccccc2)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1-c1ccccc1.F[B-](F)(F)F.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-2,6-diphenylpyridin-1-ium tetrafluoroborate?
The InChIKey is XZOUIPQISBNZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F6N.BF4/c1-33-23(17-8-4-2-5-9-17)14-20(15-24(33)18-10-6-3-7-11-18)19-12-21(25(27,28)29)16-22(13-19)26(30,31)32;2-1(3,4)5/h2-16H,1H3;/q+1;-1.
What are the key properties of 4-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-2,6-diphenylpyridin-1-ium tetrafluoroborate?
4-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-2,6-diphenylpyridin-1-ium tetrafluoroborate has a molecular weight of 545.23 g/mol, XLogP of 8.85, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-2,6-diphenylpyridin-1-ium tetrafluoroborate is sourced from PubChem (CID 10578472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).