3-phenyl-1-[2-(3-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium ditetrafluoroborate

C24H22B2F8N2 — CID 11519119

IUPAC3-phenyl-1-[2-(3-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium ditetrafluoroborate
SMILESF[B-](F)(F)F.F[B-](F)(F)F.c1ccc(-c2ccc[n+](CC[n+]3cccc(-c4ccccc4)c3)c2)cc1
InChIInChI=1S/C24H22N2.2BF4/c1-3-9-21(10-4-1)23-13-7-15-25(19-23)17-18-26-16-8-14-24(20-26)22-11-5-2-6-12-22;2*2-1(3,4)5/h1-16,19-20H,17-18H2;;/q+2;2*-1
InChIKeyONORXRNMDACNPM-UHFFFAOYSA-N
MW512.06 g/mol
LogP6.90
Rot. Bonds5

About 3-phenyl-1-[2-(3-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium ditetrafluoroborate

3-phenyl-1-[2-(3-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium ditetrafluoroborate (PubChem CID 11519119) has the molecular formula C24H22B2F8N2 and a molecular weight of 512.06 g/mol. Its IUPAC name is 3-phenyl-1-[2-(3-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium ditetrafluoroborate.

Molecular Properties

Compound Name3-phenyl-1-[2-(3-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium ditetrafluoroborate
PubChem CID11519119
Molecular FormulaC24H22B2F8N2
Molecular Weight512.06 g/mol
Exact Mass512.18
IUPAC Name3-phenyl-1-[2-(3-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium ditetrafluoroborate
SMILESF[B-](F)(F)F.F[B-](F)(F)F.c1ccc(-c2ccc[n+](CC[n+]3cccc(-c4ccccc4)c3)c2)cc1
InChIInChI=1S/C24H22N2.2BF4/c1-3-9-21(10-4-1)23-13-7-15-25(19-23)17-18-26-16-8-14-24(20-26)22-11-5-2-6-12-22;2*2-1(3,4)5/h1-16,19-20H,17-18H2;;/q+2;2*-1
InChIKeyONORXRNMDACNPM-UHFFFAOYSA-N
XLogP6.90
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.06
LogP ≤ 56.90
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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Related Compounds

1,4,7,10,13,16,19,22-octaoxacyclotetracosane;3-phenyl-1-[2-(3-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;ditetrafluoroborate
CID 11564158
2,5,8,11,22,25,28,31-octaoxapentacyclo[30.8.0.012,21.014,19.034,39]tetraconta-1(40),12,14,16,18,20,32,34,36,38-decaene;3-phenyl-1-[2-(3-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;ditetrafluoroborate
CID 11578958
3-phenyl-1-[4-[2-[4-(3-phenylpyridin-1-ium-1-yl)butyl]phenyl]butyl]pyridin-1-ium
CID 72721368
4-phenyl-1-[2-(4-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium
CID 3650539
1-methyl-2-[1-[4-[3-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-3-yl]pyridin-1-ium
CID 4658052
1-tetradecyl-3-(1-tetradecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide
CID 118708472
1-(3,4-difluorophenyl)-2-(3-phenylpyridin-1-ium-1-yl)ethanone
CID 8876236
1-methyl-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium ditetrafluoroborate
CID 11525231
2-(3-phenylpyridin-1-ium-1-yl)-N-propan-2-ylacetamide
CID 8876238
1-decyl-3-[4-[4-(1-decylpyridin-1-ium-3-yl)phenoxy]phenyl]pyridin-1-ium
CID 172799994
2-(3-phenylpyridin-1-ium-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 8876646
1-butyl-3,5-diphenylpyridin-1-ium
CID 71382796

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[2-(3-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium ditetrafluoroborate?
The IUPAC name of 3-phenyl-1-[2-(3-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium ditetrafluoroborate (CID 11519119) is 3-phenyl-1-[2-(3-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium ditetrafluoroborate.
What is the SMILES notation for 3-phenyl-1-[2-(3-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium ditetrafluoroborate?
The canonical SMILES for 3-phenyl-1-[2-(3-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium ditetrafluoroborate is F[B-](F)(F)F.F[B-](F)(F)F.c1ccc(-c2ccc[n+](CC[n+]3cccc(-c4ccccc4)c3)c2)cc1.
What is the InChIKey of 3-phenyl-1-[2-(3-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium ditetrafluoroborate?
The InChIKey is ONORXRNMDACNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2.2BF4/c1-3-9-21(10-4-1)23-13-7-15-25(19-23)17-18-26-16-8-14-24(20-26)22-11-5-2-6-12-22;2*2-1(3,4)5/h1-16,19-20H,17-18H2;;/q+2;2*-1.
What are the key properties of 3-phenyl-1-[2-(3-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium ditetrafluoroborate?
3-phenyl-1-[2-(3-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium ditetrafluoroborate has a molecular weight of 512.06 g/mol, XLogP of 6.90, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[2-(3-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium ditetrafluoroborate is sourced from PubChem (CID 11519119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).