1,4,7,10,13,16,19,22-octaoxacyclotetracosane;3-phenyl-1-[2-(3-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;ditetrafluoroborate

C40H54B2F8N2O8 — CID 11564158

About 1,4,7,10,13,16,19,22-octaoxacyclotetracosane;3-phenyl-1-[2-(3-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;ditetrafluoroborate

1,4,7,10,13,16,19,22-octaoxacyclotetracosane;3-phenyl-1-[2-(3-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;ditetrafluoroborate (PubChem CID 11564158) has the molecular formula C40H54B2F8N2O8 and a molecular weight of 864.49 g/mol. Its IUPAC name is 1,4,7,10,13,16,19,22-octaoxacyclotetracosane;3-phenyl-1-[2-(3-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;ditetrafluoroborate.

Molecular Properties

• Compound Name: 1,4,7,10,13,16,19,22-octaoxacyclotetracosane;3-phenyl-1-[2-(3-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;ditetrafluoroborate
• PubChem CID: 11564158
• Molecular Formula: C40H54B2F8N2O8
• Molecular Weight: 864.49 g/mol
• Exact Mass: 864.39
• IUPAC Name: 1,4,7,10,13,16,19,22-octaoxacyclotetracosane;3-phenyl-1-[2-(3-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;ditetrafluoroborate
• SMILES: C1COCCOCCOCCOCCOCCOCCOCCO1.F[B-](F)(F)F.F[B-](F)(F)F.c1ccc(-c2ccc[n+](CC[n+]3cccc(-c4ccccc4)c3)c2)cc1
• InChI: InChI=1S/C24H22N2.C16H32O8.2BF4/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;1-2-18-5-6-20-9-10-22-13-14-24-16-15-23-12-11-21-8-7-19-4-3-17-1;2*2-1(3,4)5/h1-16,19-20H,17-18H2;1-16H2;;/q+2;;2*-1
• InChIKey: BHIWFKOWGPADPV-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 81.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.49
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,4,7,10,13,16,19,22-octaoxacyclotetracosane;3-phenyl-1-[2-(3-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;ditetrafluoroborate?

The IUPAC name of 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) is 1,4,7,10,13,16,19,22-octaoxacyclotetracosane;3-phenyl-1-[2-(3-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;ditetrafluoroborate.

What is the SMILES notation for 1,4,7,10,13,16,19,22-octaoxacyclotetracosane;3-phenyl-1-[2-(3-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;ditetrafluoroborate?

The canonical SMILES for 1,4,7,10,13,16,19,22-octaoxacyclotetracosane;3-phenyl-1-[2-(3-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;ditetrafluoroborate is C1COCCOCCOCCOCCOCCOCCOCCO1.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 1,4,7,10,13,16,19,22-octaoxacyclotetracosane;3-phenyl-1-[2-(3-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;ditetrafluoroborate?

The InChIKey is BHIWFKOWGPADPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2.C16H32O8.2BF4/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;1-2-18-5-6-20-9-10-22-13-14-24-16-15-23-12-11-21-8-7-19-4-3-17-1;2*2-1(3,4)5/h1-16,19-20H,17-18H2;1-16H2;;/q+2;;2*-1.

What are the key properties of 1,4,7,10,13,16,19,22-octaoxacyclotetracosane;3-phenyl-1-[2-(3-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;ditetrafluoroborate?

1,4,7,10,13,16,19,22-octaoxacyclotetracosane;3-phenyl-1-[2-(3-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;ditetrafluoroborate has a molecular weight of 864.49 g/mol, XLogP of 7.03, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4,7,10,13,16,19,22-octaoxacyclotetracosane;3-phenyl-1-[2-(3-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;ditetrafluoroborate is sourced from PubChem (CID 11564158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).