4-(1-hexylpyridin-1-ium-3-yl)-1-(1-hexylpyridin-1-ium-4-yl)-2,6-bis(4-methylphenyl)pyridin-1-ium tritetrafluoroborate

C41H50B3F12N3 — CID 153440346

IUPAC4-(1-hexylpyridin-1-ium-3-yl)-1-(1-hexylpyridin-1-ium-4-yl)-2,6-bis(4-methylphenyl)pyridin-1-ium tritetrafluoroborate
SMILESCCCCCC[n+]1ccc(-[n+]2c(-c3ccc(C)cc3)cc(-c3ccc[n+](CCCCCC)c3)cc2-c2ccc(C)cc2)cc1.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C41H50N3.3BF4/c1-5-7-9-11-25-42-28-23-39(24-29-42)44-40(35-19-15-33(3)16-20-35)30-38(31-41(44)36-21-17-34(4)18-22-36)37-14-13-27-43(32-37)26-12-10-8-6-2;3*2-1(3,4)5/h13-24,27-32H,5-12,25-26H2,1-4H3;;;/q+3;3*-1
InChIKeyAXODFEGBJSUXHB-UHFFFAOYSA-N
MW845.28 g/mol
LogP13.22
Rot. Bonds14

About 4-(1-hexylpyridin-1-ium-3-yl)-1-(1-hexylpyridin-1-ium-4-yl)-2,6-bis(4-methylphenyl)pyridin-1-ium tritetrafluoroborate

4-(1-hexylpyridin-1-ium-3-yl)-1-(1-hexylpyridin-1-ium-4-yl)-2,6-bis(4-methylphenyl)pyridin-1-ium tritetrafluoroborate (PubChem CID 153440346) has the molecular formula C41H50B3F12N3 and a molecular weight of 845.28 g/mol. Its IUPAC name is 4-(1-hexylpyridin-1-ium-3-yl)-1-(1-hexylpyridin-1-ium-4-yl)-2,6-bis(4-methylphenyl)pyridin-1-ium tritetrafluoroborate.

Molecular Properties

Compound Name4-(1-hexylpyridin-1-ium-3-yl)-1-(1-hexylpyridin-1-ium-4-yl)-2,6-bis(4-methylphenyl)pyridin-1-ium tritetrafluoroborate
PubChem CID153440346
Molecular FormulaC41H50B3F12N3
Molecular Weight845.28 g/mol
Exact Mass845.41
IUPAC Name4-(1-hexylpyridin-1-ium-3-yl)-1-(1-hexylpyridin-1-ium-4-yl)-2,6-bis(4-methylphenyl)pyridin-1-ium tritetrafluoroborate
SMILESCCCCCC[n+]1ccc(-[n+]2c(-c3ccc(C)cc3)cc(-c3ccc[n+](CCCCCC)c3)cc2-c2ccc(C)cc2)cc1.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C41H50N3.3BF4/c1-5-7-9-11-25-42-28-23-39(24-29-42)44-40(35-19-15-33(3)16-20-35)30-38(31-41(44)36-21-17-34(4)18-22-36)37-14-13-27-43(32-37)26-12-10-8-6-2;3*2-1(3,4)5/h13-24,27-32H,5-12,25-26H2,1-4H3;;;/q+3;3*-1
InChIKeyAXODFEGBJSUXHB-UHFFFAOYSA-N
XLogP13.22
TPSA11.64 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.28
LogP ≤ 513.22
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'}

Analyze 4-(1-hexylpyridin-1-ium-3-yl)-1-(1-hexylpyridin-1-ium-4-yl)-2,6-bis(4-methylphenyl)pyridin-1-ium tritetrafluoroborate with MolForge

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Related Compounds

1,4-bis(1-hexylpyridin-1-ium-4-yl)-2,6-bis(4-methylphenyl)pyridin-1-ium tritetrafluoroborate
CID 140885435
1-tetradecyl-3-(1-tetradecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide
CID 118708472
1-decyl-3-[4-[4-(1-decylpyridin-1-ium-3-yl)phenoxy]phenyl]pyridin-1-ium
CID 172799994
2,6-bis(4-methylphenyl)-4-(1-methylpyridin-1-ium-2-yl)-1-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;2,6-bis(4-methylphenyl)-1-(4-methyl-2-pyridinyl)-4-pyridin-4-ylpyridin-1-ium;4-(1-hexylpyridin-1-ium-3-yl)-2,6-bis(4-methylphenyl)-1-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;2-[5-(1-hexylpyridin-1-ium-4-yl)-1-methylpyridin-1-ium-2-yl]-1-methyl-5-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;methane;1-methyl-2-[1-methyl-5-(1-phenylpyridin-1-ium-4-yl)pyridin-1-ium-2-yl]-5-(1-phenylpyridin-1-ium-4-yl)pyridin-1-ium;1-methyl-5-(1-methylpyridin-1-ium-2-yl)-2-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;trifluoroborane;fluoride
CID 158888089
3-methyl-1-nonadecylpyridin-1-ium
CID 69388390
5-(1-hexylpyridin-1-ium-4-yl)-2-[5-(1-hexylpyridin-1-ium-4-yl)-1-methylpyridin-1-ium-2-yl]-1-methylpyridin-1-ium tetratetrafluoroborate
CID 153440343
1-butyl-3-methylpyridin-1-ium chloride
CID 19876500
1-butyl-3-methylpyridin-1-ium;1-butyl-4-methylpyridin-1-ium;diiodide
CID 172850562
1-hexyl-3-methylpyridin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide
CID 87860907
1-octyl-2,4,6-triphenylpyridin-1-ium tetrafluoroborate
CID 12564811
1-butyl-4-methylpyridin-1-ium;copper;tetrafluoroborate
CID 87482027
1-hexadecyl-3-(5-pyridin-4-ylthiophen-2-yl)pyridin-1-ium
CID 101163659

Frequently Asked Questions

What is the IUPAC name of 4-(1-hexylpyridin-1-ium-3-yl)-1-(1-hexylpyridin-1-ium-4-yl)-2,6-bis(4-methylphenyl)pyridin-1-ium tritetrafluoroborate?
The IUPAC name of 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) is 4-(1-hexylpyridin-1-ium-3-yl)-1-(1-hexylpyridin-1-ium-4-yl)-2,6-bis(4-methylphenyl)pyridin-1-ium tritetrafluoroborate.
What is the SMILES notation for 4-(1-hexylpyridin-1-ium-3-yl)-1-(1-hexylpyridin-1-ium-4-yl)-2,6-bis(4-methylphenyl)pyridin-1-ium tritetrafluoroborate?
The canonical SMILES for 4-(1-hexylpyridin-1-ium-3-yl)-1-(1-hexylpyridin-1-ium-4-yl)-2,6-bis(4-methylphenyl)pyridin-1-ium tritetrafluoroborate is CCCCCC[n+]1ccc(-[n+]2c(-c3ccc(C)cc3)cc(-c3ccc[n+](CCCCCC)c3)cc2-c2ccc(C)cc2)cc1.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.
What is the InChIKey of 4-(1-hexylpyridin-1-ium-3-yl)-1-(1-hexylpyridin-1-ium-4-yl)-2,6-bis(4-methylphenyl)pyridin-1-ium tritetrafluoroborate?
The InChIKey is AXODFEGBJSUXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50N3.3BF4/c1-5-7-9-11-25-42-28-23-39(24-29-42)44-40(35-19-15-33(3)16-20-35)30-38(31-41(44)36-21-17-34(4)18-22-36)37-14-13-27-43(32-37)26-12-10-8-6-2;3*2-1(3,4)5/h13-24,27-32H,5-12,25-26H2,1-4H3;;;/q+3;3*-1.
What are the key properties of 4-(1-hexylpyridin-1-ium-3-yl)-1-(1-hexylpyridin-1-ium-4-yl)-2,6-bis(4-methylphenyl)pyridin-1-ium tritetrafluoroborate?
4-(1-hexylpyridin-1-ium-3-yl)-1-(1-hexylpyridin-1-ium-4-yl)-2,6-bis(4-methylphenyl)pyridin-1-ium tritetrafluoroborate has a molecular weight of 845.28 g/mol, XLogP of 13.22, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hexylpyridin-1-ium-3-yl)-1-(1-hexylpyridin-1-ium-4-yl)-2,6-bis(4-methylphenyl)pyridin-1-ium tritetrafluoroborate is sourced from PubChem (CID 153440346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).