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

C41H50B3F12N3 — CID 140885435

IUPAC1,4-bis(1-hexylpyridin-1-ium-4-yl)-2,6-bis(4-methylphenyl)pyridin-1-ium tritetrafluoroborate
SMILESCCCCCC[n+]1ccc(-c2cc(-c3ccc(C)cc3)[n+](-c3cc[n+](CCCCCC)cc3)c(-c3ccc(C)cc3)c2)cc1.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C41H50N3.3BF4/c1-5-7-9-11-25-42-27-21-35(22-28-42)38-31-40(36-17-13-33(3)14-18-36)44(41(32-38)37-19-15-34(4)16-20-37)39-23-29-43(30-24-39)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
InChIKeyONWGKQPRPAWSDP-UHFFFAOYSA-N
MW845.28 g/mol
LogP13.22
Rot. Bonds14

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

1,4-bis(1-hexylpyridin-1-ium-4-yl)-2,6-bis(4-methylphenyl)pyridin-1-ium tritetrafluoroborate (PubChem CID 140885435) has the molecular formula C41H50B3F12N3 and a molecular weight of 845.28 g/mol. Its IUPAC name is 1,4-bis(1-hexylpyridin-1-ium-4-yl)-2,6-bis(4-methylphenyl)pyridin-1-ium tritetrafluoroborate.

Molecular Properties

Compound Name1,4-bis(1-hexylpyridin-1-ium-4-yl)-2,6-bis(4-methylphenyl)pyridin-1-ium tritetrafluoroborate
PubChem CID140885435
Molecular FormulaC41H50B3F12N3
Molecular Weight845.28 g/mol
Exact Mass845.41
IUPAC Name1,4-bis(1-hexylpyridin-1-ium-4-yl)-2,6-bis(4-methylphenyl)pyridin-1-ium tritetrafluoroborate
SMILESCCCCCC[n+]1ccc(-c2cc(-c3ccc(C)cc3)[n+](-c3cc[n+](CCCCCC)cc3)c(-c3ccc(C)cc3)c2)cc1.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C41H50N3.3BF4/c1-5-7-9-11-25-42-27-21-35(22-28-42)38-31-40(36-17-13-33(3)14-18-36)44(41(32-38)37-19-15-34(4)16-20-37)39-23-29-43(30-24-39)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
InChIKeyONWGKQPRPAWSDP-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 1,4-bis(1-hexylpyridin-1-ium-4-yl)-2,6-bis(4-methylphenyl)pyridin-1-ium tritetrafluoroborate with MolForge

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Launch Full Analysis

Related Compounds

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-tetradecyl-4-[1-[4-[4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 102224171
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-dodecyl-4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium bromide
CID 54607465
1-butyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium
CID 102190926
1-butyl-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 70694251
1-octyl-2,4,6-triphenylpyridin-1-ium tetrafluoroborate
CID 12564811
1-butyl-4-methylpyridin-1-ium;copper;tetrafluoroborate
CID 87482027
11-[4-[1-(5-hydroxypentyl)-2,6-bis(4-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]undecan-1-ol
CID 122446996
4-methyl-1-nonylpyridin-1-ium hexafluorophosphate
CID 158312080
sodium;1-butyl-4-methylpyridin-1-ium;hydride;tetrafluoroborate
CID 173026044
1-ethyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium
CID 68551074

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(1-hexylpyridin-1-ium-4-yl)-2,6-bis(4-methylphenyl)pyridin-1-ium tritetrafluoroborate?
The IUPAC name of 1,4-bis(1-hexylpyridin-1-ium-4-yl)-2,6-bis(4-methylphenyl)pyridin-1-ium tritetrafluoroborate (CID 140885435) is 1,4-bis(1-hexylpyridin-1-ium-4-yl)-2,6-bis(4-methylphenyl)pyridin-1-ium tritetrafluoroborate.
What is the SMILES notation for 1,4-bis(1-hexylpyridin-1-ium-4-yl)-2,6-bis(4-methylphenyl)pyridin-1-ium tritetrafluoroborate?
The canonical SMILES for 1,4-bis(1-hexylpyridin-1-ium-4-yl)-2,6-bis(4-methylphenyl)pyridin-1-ium tritetrafluoroborate is CCCCCC[n+]1ccc(-c2cc(-c3ccc(C)cc3)[n+](-c3cc[n+](CCCCCC)cc3)c(-c3ccc(C)cc3)c2)cc1.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.
What is the InChIKey of 1,4-bis(1-hexylpyridin-1-ium-4-yl)-2,6-bis(4-methylphenyl)pyridin-1-ium tritetrafluoroborate?
The InChIKey is ONWGKQPRPAWSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50N3.3BF4/c1-5-7-9-11-25-42-27-21-35(22-28-42)38-31-40(36-17-13-33(3)14-18-36)44(41(32-38)37-19-15-34(4)16-20-37)39-23-29-43(30-24-39)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 1,4-bis(1-hexylpyridin-1-ium-4-yl)-2,6-bis(4-methylphenyl)pyridin-1-ium tritetrafluoroborate?
1,4-bis(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 1,4-bis(1-hexylpyridin-1-ium-4-yl)-2,6-bis(4-methylphenyl)pyridin-1-ium tritetrafluoroborate is sourced from PubChem (CID 140885435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).