2,5,8,11,22,25,28,31-octaoxapentacyclo[30.8.0.012,21.014,19.034,39]tetraconta-1(40),12,14,16,18,20,32,34,36,38-decaene;3-phenyl-1-[2-(3-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;ditetrafluoroborate

C56H58B2F8N2O8 — CID 11578958

IUPAC2,5,8,11,22,25,28,31-octaoxapentacyclo[30.8.0.012,21.014,19.034,39]tetraconta-1(40),12,14,16,18,20,32,34,36,38-decaene;3-phenyl-1-[2-(3-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;ditetrafluoroborate
SMILESF[B-](F)(F)F.F[B-](F)(F)F.c1ccc(-c2ccc[n+](CC[n+]3cccc(-c4ccccc4)c3)c2)cc1.c1ccc2cc3c(cc2c1)OCCOCCOCCOc1cc2ccccc2cc1OCCOCCOCCO3
InChIInChI=1S/C32H36O8.C24H22N2.2BF4/c1-2-6-26-22-30-29(21-25(26)5-1)37-17-13-33-9-10-35-15-19-39-31-23-27-7-3-4-8-28(27)24-32(31)40-20-16-36-12-11-34-14-18-38-30;1-3-9-21(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;2*2-1(3,4)5/h1-8,21-24H,9-20H2;1-16,19-20H,17-18H2;;/q;+2;2*-1
InChIKeyVWQIAUFEIAHVOH-UHFFFAOYSA-N
MW1060.69 g/mol
LogP12.18
Rot. Bonds5

About 2,5,8,11,22,25,28,31-octaoxapentacyclo[30.8.0.012,21.014,19.034,39]tetraconta-1(40),12,14,16,18,20,32,34,36,38-decaene;3-phenyl-1-[2-(3-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;ditetrafluoroborate

2,5,8,11,22,25,28,31-octaoxapentacyclo[30.8.0.012,21.014,19.034,39]tetraconta-1(40),12,14,16,18,20,32,34,36,38-decaene;3-phenyl-1-[2-(3-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;ditetrafluoroborate (PubChem CID 11578958) has the molecular formula C56H58B2F8N2O8 and a molecular weight of 1060.69 g/mol. Its IUPAC name is 2,5,8,11,22,25,28,31-octaoxapentacyclo[30.8.0.012,21.014,19.034,39]tetraconta-1(40),12,14,16,18,20,32,34,36,38-decaene;3-phenyl-1-[2-(3-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;ditetrafluoroborate.

Molecular Properties

Compound Name2,5,8,11,22,25,28,31-octaoxapentacyclo[30.8.0.012,21.014,19.034,39]tetraconta-1(40),12,14,16,18,20,32,34,36,38-decaene;3-phenyl-1-[2-(3-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;ditetrafluoroborate
PubChem CID11578958
Molecular FormulaC56H58B2F8N2O8
Molecular Weight1060.69 g/mol
Exact Mass1060.43
IUPAC Name2,5,8,11,22,25,28,31-octaoxapentacyclo[30.8.0.012,21.014,19.034,39]tetraconta-1(40),12,14,16,18,20,32,34,36,38-decaene;3-phenyl-1-[2-(3-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;ditetrafluoroborate
SMILESF[B-](F)(F)F.F[B-](F)(F)F.c1ccc(-c2ccc[n+](CC[n+]3cccc(-c4ccccc4)c3)c2)cc1.c1ccc2cc3c(cc2c1)OCCOCCOCCOc1cc2ccccc2cc1OCCOCCOCCO3
InChIInChI=1S/C32H36O8.C24H22N2.2BF4/c1-2-6-26-22-30-29(21-25(26)5-1)37-17-13-33-9-10-35-15-19-39-31-23-27-7-3-4-8-28(27)24-32(31)40-20-16-36-12-11-34-14-18-38-30;1-3-9-21(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;2*2-1(3,4)5/h1-8,21-24H,9-20H2;1-16,19-20H,17-18H2;;/q;+2;2*-1
InChIKeyVWQIAUFEIAHVOH-UHFFFAOYSA-N
XLogP12.18
TPSA81.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001060.69
LogP ≤ 512.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2,5,8,11,22,25,28,31-octaoxapentacyclo[30.8.0.012,21.014,19.034,39]tetraconta-1(40),12,14,16,18,20,32,34,36,38-decaene;3-phenyl-1-[2-(3-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;ditetrafluoroborate with MolForge

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Related Compounds

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
2,5,8,21,24,27-hexaoxapentacyclo[26.8.0.010,19.012,17.030,35]hexatriaconta-1(36),10,12,14,16,18,28,30,32,34-decaene
CID 102216717
4-methyl-1-[2-(4-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;1,4,7,10,13,16,19,22-octaoxacyclotetracosane;ditetrafluoroborate
CID 11556752
2,5,8,11,14,17,20,23,26,29,36,39,42,45,48,51,54,57,60,63-icosaoxatricyclo[62.4.0.030,35]octahexaconta-1(68),30,32,34,64,66-hexaene
CID 18784255
4-phenyl-1-[2-(4-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium
CID 3650539
2,3,5,6-tetrahydro-1,4,7-benzotrioxonine
CID 585925
2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
CID 161330562
2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene
CID 585932
2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene
CID 139075381
4,7,10,14,17,20-hexaoxatricyclo[11.7.0.03,11]icosa-1(13),2,11-triene
CID 176853377
11-bromo-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaene
CID 2724769
12,15,18,21,42,45,48,51-octaoxanonacyclo[50.8.0.02,11.03,8.022,31.025,30.032,41.033,38.055,60]hexaconta-1(52),2(11),3,5,7,9,22(31),23,25,27,29,32(41),33,35,37,39,53,55,57,59-icosaene
CID 101060260

Frequently Asked Questions

What is the IUPAC name of 2,5,8,11,22,25,28,31-octaoxapentacyclo[30.8.0.012,21.014,19.034,39]tetraconta-1(40),12,14,16,18,20,32,34,36,38-decaene;3-phenyl-1-[2-(3-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;ditetrafluoroborate?
The IUPAC name of 2,5,8,11,22,25,28,31-octaoxapentacyclo[30.8.0.012,21.014,19.034,39]tetraconta-1(40),12,14,16,18,20,32,34,36,38-decaene;3-phenyl-1-[2-(3-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;ditetrafluoroborate (CID 11578958) is 2,5,8,11,22,25,28,31-octaoxapentacyclo[30.8.0.012,21.014,19.034,39]tetraconta-1(40),12,14,16,18,20,32,34,36,38-decaene;3-phenyl-1-[2-(3-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;ditetrafluoroborate.
What is the SMILES notation for 2,5,8,11,22,25,28,31-octaoxapentacyclo[30.8.0.012,21.014,19.034,39]tetraconta-1(40),12,14,16,18,20,32,34,36,38-decaene;3-phenyl-1-[2-(3-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;ditetrafluoroborate?
The canonical SMILES for 2,5,8,11,22,25,28,31-octaoxapentacyclo[30.8.0.012,21.014,19.034,39]tetraconta-1(40),12,14,16,18,20,32,34,36,38-decaene;3-phenyl-1-[2-(3-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;ditetrafluoroborate is F[B-](F)(F)F.F[B-](F)(F)F.c1ccc(-c2ccc[n+](CC[n+]3cccc(-c4ccccc4)c3)c2)cc1.c1ccc2cc3c(cc2c1)OCCOCCOCCOc1cc2ccccc2cc1OCCOCCOCCO3.
What is the InChIKey of 2,5,8,11,22,25,28,31-octaoxapentacyclo[30.8.0.012,21.014,19.034,39]tetraconta-1(40),12,14,16,18,20,32,34,36,38-decaene;3-phenyl-1-[2-(3-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;ditetrafluoroborate?
The InChIKey is VWQIAUFEIAHVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36O8.C24H22N2.2BF4/c1-2-6-26-22-30-29(21-25(26)5-1)37-17-13-33-9-10-35-15-19-39-31-23-27-7-3-4-8-28(27)24-32(31)40-20-16-36-12-11-34-14-18-38-30;1-3-9-21(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;2*2-1(3,4)5/h1-8,21-24H,9-20H2;1-16,19-20H,17-18H2;;/q;+2;2*-1.
What are the key properties of 2,5,8,11,22,25,28,31-octaoxapentacyclo[30.8.0.012,21.014,19.034,39]tetraconta-1(40),12,14,16,18,20,32,34,36,38-decaene;3-phenyl-1-[2-(3-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;ditetrafluoroborate?
2,5,8,11,22,25,28,31-octaoxapentacyclo[30.8.0.012,21.014,19.034,39]tetraconta-1(40),12,14,16,18,20,32,34,36,38-decaene;3-phenyl-1-[2-(3-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;ditetrafluoroborate has a molecular weight of 1060.69 g/mol, XLogP of 12.18, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,8,11,22,25,28,31-octaoxapentacyclo[30.8.0.012,21.014,19.034,39]tetraconta-1(40),12,14,16,18,20,32,34,36,38-decaene;3-phenyl-1-[2-(3-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;ditetrafluoroborate is sourced from PubChem (CID 11578958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).