2,5,8,11,14,17,20,23-octaoxabicyclo[22.4.0]octacosa-1(28),24,26-triene;triethyl-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]phosphanium;ditetrafluoroborate

C38H59B2F8N2O8P — CID 11366470

IUPAC2,5,8,11,14,17,20,23-octaoxabicyclo[22.4.0]octacosa-1(28),24,26-triene;triethyl-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]phosphanium;ditetrafluoroborate
SMILESCC[P+](CC)(CC)CC[n+]1ccc(-c2ccncc2)cc1.F[B-](F)(F)F.F[B-](F)(F)F.c1ccc2c(c1)OCCOCCOCCOCCOCCOCCOCCO2
InChIInChI=1S/C20H32O8.C18H27N2P.2BF4/c1-2-4-20-19(3-1)27-17-15-25-13-11-23-9-7-21-5-6-22-8-10-24-12-14-26-16-18-28-20;1-4-21(5-2,6-3)16-15-20-13-9-18(10-14-20)17-7-11-19-12-8-17;2*2-1(3,4)5/h1-4H,5-18H2;7-14H,4-6,15-16H2,1-3H3;;/q;+2;2*-1
InChIKeyVCCIJGJGOMFMPY-UHFFFAOYSA-N
MW876.48 g/mol
LogP8.27
Rot. Bonds7

About 2,5,8,11,14,17,20,23-octaoxabicyclo[22.4.0]octacosa-1(28),24,26-triene;triethyl-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]phosphanium;ditetrafluoroborate

2,5,8,11,14,17,20,23-octaoxabicyclo[22.4.0]octacosa-1(28),24,26-triene;triethyl-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]phosphanium;ditetrafluoroborate (PubChem CID 11366470) has the molecular formula C38H59B2F8N2O8P and a molecular weight of 876.48 g/mol. Its IUPAC name is 2,5,8,11,14,17,20,23-octaoxabicyclo[22.4.0]octacosa-1(28),24,26-triene;triethyl-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]phosphanium;ditetrafluoroborate.

Molecular Properties

Compound Name2,5,8,11,14,17,20,23-octaoxabicyclo[22.4.0]octacosa-1(28),24,26-triene;triethyl-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]phosphanium;ditetrafluoroborate
PubChem CID11366470
Molecular FormulaC38H59B2F8N2O8P
Molecular Weight876.48 g/mol
Exact Mass876.41
IUPAC Name2,5,8,11,14,17,20,23-octaoxabicyclo[22.4.0]octacosa-1(28),24,26-triene;triethyl-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]phosphanium;ditetrafluoroborate
SMILESCC[P+](CC)(CC)CC[n+]1ccc(-c2ccncc2)cc1.F[B-](F)(F)F.F[B-](F)(F)F.c1ccc2c(c1)OCCOCCOCCOCCOCCOCCOCCO2
InChIInChI=1S/C20H32O8.C18H27N2P.2BF4/c1-2-4-20-19(3-1)27-17-15-25-13-11-23-9-7-21-5-6-22-8-10-24-12-14-26-16-18-28-20;1-4-21(5-2,6-3)16-15-20-13-9-18(10-14-20)17-7-11-19-12-8-17;2*2-1(3,4)5/h1-4H,5-18H2;7-14H,4-6,15-16H2,1-3H3;;/q;+2;2*-1
InChIKeyVCCIJGJGOMFMPY-UHFFFAOYSA-N
XLogP8.27
TPSA90.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.48
LogP ≤ 58.27
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'}

Analyze 2,5,8,11,14,17,20,23-octaoxabicyclo[22.4.0]octacosa-1(28),24,26-triene;triethyl-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]phosphanium;ditetrafluoroborate with MolForge

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Related Compounds

3-{[4-(2-Methoxyphenoxy)-1-piperidinyl]methyl}pyridine
CID 56897495
4-[(e)-2-(2,3,5,6,8,9,11,12,14,15-Decahydro-1,4,7,10,13,16-benzohexaoxacyclooctadecin-18-yl)vinyl]-1-ethylpyridinium perchlorate
CID 129865028
4-[[2-(Pyridin-4-ylmethoxy)phenoxy]methyl]pyridine
CID 91365841
1,2-Bis(2-pyridinooxyethoxy)benzene
CID 100972604
1,2-Dimethoxybenzene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate
CID 139039988
3', 4'-dimethoxy-N-methyl-4-stilbazolium tetrafluoroborate
CID 139055857
4,4'-Bipyridine-2,2'-(1,2-phenylenedioxy)diacetic acid-water (1/1/1)
CID 139078769
2,5,8,11,14,19,22,25,28,31-Decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene;ethyl 4-[4-[1-(4-ethoxy-4-oxobutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butanoate;dihexafluorophosphate
CID 139176541
Nitromethane;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;4-pyridin-4-yl-1-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;ditetrafluoroborate
CID 139190058
4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium tetrafluoroborate
CID 139198520
4-[2,4-Bis(3,4-dimethoxyphenyl)-3-(1-ethylpyridin-1-ium-4-yl)cyclobutyl]-1-ethylpyridin-1-ium ditetrafluoroborate
CID 139198522
4-[(e)-2-(2,3,5,6,8,9,11,12,14,15-Decahydro-1,4,7,10,13,16benzo hexaoxacyclooctadecin-15-yl)vinyl]-1-ethylpyridinium perchlorate
CID 155803592

Frequently Asked Questions

What is the IUPAC name of 2,5,8,11,14,17,20,23-octaoxabicyclo[22.4.0]octacosa-1(28),24,26-triene;triethyl-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]phosphanium;ditetrafluoroborate?
The IUPAC name of 2,5,8,11,14,17,20,23-octaoxabicyclo[22.4.0]octacosa-1(28),24,26-triene;triethyl-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]phosphanium;ditetrafluoroborate (CID 11366470) is 2,5,8,11,14,17,20,23-octaoxabicyclo[22.4.0]octacosa-1(28),24,26-triene;triethyl-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]phosphanium;ditetrafluoroborate.
What is the SMILES notation for 2,5,8,11,14,17,20,23-octaoxabicyclo[22.4.0]octacosa-1(28),24,26-triene;triethyl-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]phosphanium;ditetrafluoroborate?
The canonical SMILES for 2,5,8,11,14,17,20,23-octaoxabicyclo[22.4.0]octacosa-1(28),24,26-triene;triethyl-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]phosphanium;ditetrafluoroborate is CC[P+](CC)(CC)CC[n+]1ccc(-c2ccncc2)cc1.F[B-](F)(F)F.F[B-](F)(F)F.c1ccc2c(c1)OCCOCCOCCOCCOCCOCCOCCO2.
What is the InChIKey of 2,5,8,11,14,17,20,23-octaoxabicyclo[22.4.0]octacosa-1(28),24,26-triene;triethyl-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]phosphanium;ditetrafluoroborate?
The InChIKey is VCCIJGJGOMFMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O8.C18H27N2P.2BF4/c1-2-4-20-19(3-1)27-17-15-25-13-11-23-9-7-21-5-6-22-8-10-24-12-14-26-16-18-28-20;1-4-21(5-2,6-3)16-15-20-13-9-18(10-14-20)17-7-11-19-12-8-17;2*2-1(3,4)5/h1-4H,5-18H2;7-14H,4-6,15-16H2,1-3H3;;/q;+2;2*-1.
What are the key properties of 2,5,8,11,14,17,20,23-octaoxabicyclo[22.4.0]octacosa-1(28),24,26-triene;triethyl-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]phosphanium;ditetrafluoroborate?
2,5,8,11,14,17,20,23-octaoxabicyclo[22.4.0]octacosa-1(28),24,26-triene;triethyl-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]phosphanium;ditetrafluoroborate has a molecular weight of 876.48 g/mol, XLogP of 8.27, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,8,11,14,17,20,23-octaoxabicyclo[22.4.0]octacosa-1(28),24,26-triene;triethyl-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]phosphanium;ditetrafluoroborate is sourced from PubChem (CID 11366470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).