1,4,7,10,13,16,19,22-octaoxacyclotetracosane;triethyl-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]phosphanium;ditetrafluoroborate

C34H59B2F8N2O8P — CID 11457126

IUPAC1,4,7,10,13,16,19,22-octaoxacyclotetracosane;triethyl-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]phosphanium;ditetrafluoroborate
SMILESC1COCCOCCOCCOCCOCCOCCOCCO1.CC[P+](CC)(CC)CC[n+]1ccc(-c2ccncc2)cc1.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C18H27N2P.C16H32O8.2BF4/c1-4-21(5-2,6-3)16-15-20-13-9-18(10-14-20)17-7-11-19-12-8-17;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/h7-14H,4-6,15-16H2,1-3H3;1-16H2;;/q+2;;2*-1
InChIKeyBWROPNPIXYVTMR-UHFFFAOYSA-N
MW828.43 g/mol
LogP6.85
Rot. Bonds7

About 1,4,7,10,13,16,19,22-octaoxacyclotetracosane;triethyl-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]phosphanium;ditetrafluoroborate

1,4,7,10,13,16,19,22-octaoxacyclotetracosane;triethyl-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]phosphanium;ditetrafluoroborate (PubChem CID 11457126) has the molecular formula C34H59B2F8N2O8P and a molecular weight of 828.43 g/mol. Its IUPAC name is 1,4,7,10,13,16,19,22-octaoxacyclotetracosane;triethyl-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]phosphanium;ditetrafluoroborate.

Molecular Properties

Compound Name1,4,7,10,13,16,19,22-octaoxacyclotetracosane;triethyl-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]phosphanium;ditetrafluoroborate
PubChem CID11457126
Molecular FormulaC34H59B2F8N2O8P
Molecular Weight828.43 g/mol
Exact Mass828.41
IUPAC Name1,4,7,10,13,16,19,22-octaoxacyclotetracosane;triethyl-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]phosphanium;ditetrafluoroborate
SMILESC1COCCOCCOCCOCCOCCOCCOCCO1.CC[P+](CC)(CC)CC[n+]1ccc(-c2ccncc2)cc1.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C18H27N2P.C16H32O8.2BF4/c1-4-21(5-2,6-3)16-15-20-13-9-18(10-14-20)17-7-11-19-12-8-17;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/h7-14H,4-6,15-16H2,1-3H3;1-16H2;;/q+2;;2*-1
InChIKeyBWROPNPIXYVTMR-UHFFFAOYSA-N
XLogP6.85
TPSA90.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.43
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4,7,10,13,16,19,22-octaoxacyclotetracosane;triethyl-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]phosphanium;ditetrafluoroborate?
The IUPAC name of 1,4,7,10,13,16,19,22-octaoxacyclotetracosane;triethyl-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]phosphanium;ditetrafluoroborate (CID 11457126) is 1,4,7,10,13,16,19,22-octaoxacyclotetracosane;triethyl-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]phosphanium;ditetrafluoroborate.
What is the SMILES notation for 1,4,7,10,13,16,19,22-octaoxacyclotetracosane;triethyl-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]phosphanium;ditetrafluoroborate?
The canonical SMILES for 1,4,7,10,13,16,19,22-octaoxacyclotetracosane;triethyl-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]phosphanium;ditetrafluoroborate is C1COCCOCCOCCOCCOCCOCCOCCO1.CC[P+](CC)(CC)CC[n+]1ccc(-c2ccncc2)cc1.F[B-](F)(F)F.F[B-](F)(F)F.
What is the InChIKey of 1,4,7,10,13,16,19,22-octaoxacyclotetracosane;triethyl-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]phosphanium;ditetrafluoroborate?
The InChIKey is BWROPNPIXYVTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N2P.C16H32O8.2BF4/c1-4-21(5-2,6-3)16-15-20-13-9-18(10-14-20)17-7-11-19-12-8-17;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/h7-14H,4-6,15-16H2,1-3H3;1-16H2;;/q+2;;2*-1.
What are the key properties of 1,4,7,10,13,16,19,22-octaoxacyclotetracosane;triethyl-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]phosphanium;ditetrafluoroborate?
1,4,7,10,13,16,19,22-octaoxacyclotetracosane;triethyl-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]phosphanium;ditetrafluoroborate has a molecular weight of 828.43 g/mol, XLogP of 6.85, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7,10,13,16,19,22-octaoxacyclotetracosane;triethyl-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]phosphanium;ditetrafluoroborate is sourced from PubChem (CID 11457126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).