1-octyl-2,4,6-triphenylpyridin-1-ium tetrafluoroborate

C31H34BF4N — CID 12564811

IUPAC1-octyl-2,4,6-triphenylpyridin-1-ium tetrafluoroborate
SMILESCCCCCCCC[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C31H34N.BF4/c1-2-3-4-5-6-16-23-32-30(27-19-12-8-13-20-27)24-29(26-17-10-7-11-18-26)25-31(32)28-21-14-9-15-22-28;2-1(3,4)5/h7-15,17-22,24-25H,2-6,16,23H2,1H3;/q+1;-1
InChIKeyOQHVNSZVTIPUDN-UHFFFAOYSA-N
MW507.42 g/mol
LogP9.64
Rot. Bonds10

About 1-octyl-2,4,6-triphenylpyridin-1-ium tetrafluoroborate

1-octyl-2,4,6-triphenylpyridin-1-ium tetrafluoroborate (PubChem CID 12564811) has the molecular formula C31H34BF4N and a molecular weight of 507.42 g/mol. Its IUPAC name is 1-octyl-2,4,6-triphenylpyridin-1-ium tetrafluoroborate.

Molecular Properties

Compound Name1-octyl-2,4,6-triphenylpyridin-1-ium tetrafluoroborate
PubChem CID12564811
Molecular FormulaC31H34BF4N
Molecular Weight507.42 g/mol
Exact Mass507.27
IUPAC Name1-octyl-2,4,6-triphenylpyridin-1-ium tetrafluoroborate
SMILESCCCCCCCC[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C31H34N.BF4/c1-2-3-4-5-6-16-23-32-30(27-19-12-8-13-20-27)24-29(26-17-10-7-11-18-26)25-31(32)28-21-14-9-15-22-28;2-1(3,4)5/h7-15,17-22,24-25H,2-6,16,23H2,1H3;/q+1;-1
InChIKeyOQHVNSZVTIPUDN-UHFFFAOYSA-N
XLogP9.64
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.42
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethanol tetrafluoroborate
CID 11070211
2,4,6-triphenyl-1-(2-phenylsulfanylethyl)pyridin-1-ium tetrafluoroborate
CID 13113563
1,1'-biphenyl;hexadecane
CID 173308514
4-(4-methoxyphenyl)-1-[6-[4-(4-methoxyphenyl)-2,6-diphenylpyridin-1-ium-1-yl]hexyl]-2,6-diphenylpyridin-1-ium diperchlorate
CID 13185032
1-heptyl-2,3,5,6-tetraphenylpyridin-1-ium
CID 3734324
1,4-bis(1-hexylpyridin-1-ium-4-yl)-2,6-bis(4-methylphenyl)pyridin-1-ium tritetrafluoroborate
CID 140885435
N-ethyl-2,4,6-triphenylpyridin-1-ium-1-amine tetrafluoroborate
CID 15580043
1-butyl-4-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-2,6-diphenylpyridin-1-ium
CID 98328853
1-heptyl-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium
CID 3797415
4-(1-hexylpyridin-1-ium-3-yl)-1-(1-hexylpyridin-1-ium-4-yl)-2,6-bis(4-methylphenyl)pyridin-1-ium tritetrafluoroborate
CID 153440346
1-butyl-2-tert-butyl-4-phenyl-6-pyridin-3-ylpyridin-1-ium
CID 3792942
2-octyl-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene tetrafluoroborate
CID 13350208

Frequently Asked Questions

What is the IUPAC name of 1-octyl-2,4,6-triphenylpyridin-1-ium tetrafluoroborate?
The IUPAC name of 1-octyl-2,4,6-triphenylpyridin-1-ium tetrafluoroborate (CID 12564811) is 1-octyl-2,4,6-triphenylpyridin-1-ium tetrafluoroborate.
What is the SMILES notation for 1-octyl-2,4,6-triphenylpyridin-1-ium tetrafluoroborate?
The canonical SMILES for 1-octyl-2,4,6-triphenylpyridin-1-ium tetrafluoroborate is CCCCCCCC[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1.F[B-](F)(F)F.
What is the InChIKey of 1-octyl-2,4,6-triphenylpyridin-1-ium tetrafluoroborate?
The InChIKey is OQHVNSZVTIPUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N.BF4/c1-2-3-4-5-6-16-23-32-30(27-19-12-8-13-20-27)24-29(26-17-10-7-11-18-26)25-31(32)28-21-14-9-15-22-28;2-1(3,4)5/h7-15,17-22,24-25H,2-6,16,23H2,1H3;/q+1;-1.
What are the key properties of 1-octyl-2,4,6-triphenylpyridin-1-ium tetrafluoroborate?
1-octyl-2,4,6-triphenylpyridin-1-ium tetrafluoroborate has a molecular weight of 507.42 g/mol, XLogP of 9.64, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-2,4,6-triphenylpyridin-1-ium tetrafluoroborate is sourced from PubChem (CID 12564811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).