1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium;4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaene;dihexafluorophosphate

C56H68F12N2O10P2 — CID 139190569

IUPAC1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium;4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaene;dihexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1c2cc3cc1OCCOCCOCCOc1cc(cc(c1)OCCOCCOCCO3)COCCCCCCOC2.c1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C32H46O10.C24H22N2.2F6P/c1-2-4-6-38-26-28-21-31-24-32(22-28)42-18-14-36-10-8-34-12-16-40-30-20-27(25-37-5-3-1)19-29(23-30)39-15-11-33-7-9-35-13-17-41-31;1-3-7-21(8-4-1)19-25-15-11-23(12-16-25)24-13-17-26(18-14-24)20-22-9-5-2-6-10-22;2*1-7(2,3,4,5)6/h19-24H,1-18,25-26H2;1-18H,19-20H2;;/q;+2;2*-1
InChIKeyCVYKKIDGYGSLKB-UHFFFAOYSA-N
MW1219.09 g/mol
LogP15.38
Rot. Bonds5

About 1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium;4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaene;dihexafluorophosphate

1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium;4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaene;dihexafluorophosphate (PubChem CID 139190569) has the molecular formula C56H68F12N2O10P2 and a molecular weight of 1219.09 g/mol. Its IUPAC name is 1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium;4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaene;dihexafluorophosphate.

Molecular Properties

Compound Name1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium;4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaene;dihexafluorophosphate
PubChem CID139190569
Molecular FormulaC56H68F12N2O10P2
Molecular Weight1219.09 g/mol
Exact Mass1218.42
IUPAC Name1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium;4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaene;dihexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1c2cc3cc1OCCOCCOCCOc1cc(cc(c1)OCCOCCOCCO3)COCCCCCCOC2.c1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C32H46O10.C24H22N2.2F6P/c1-2-4-6-38-26-28-21-31-24-32(22-28)42-18-14-36-10-8-34-12-16-40-30-20-27(25-37-5-3-1)19-29(23-30)39-15-11-33-7-9-35-13-17-41-31;1-3-7-21(8-4-1)19-25-15-11-23(12-16-25)24-13-17-26(18-14-24)20-22-9-5-2-6-10-22;2*1-7(2,3,4,5)6/h19-24H,1-18,25-26H2;1-18H,19-20H2;;/q;+2;2*-1
InChIKeyCVYKKIDGYGSLKB-UHFFFAOYSA-N
XLogP15.38
TPSA100.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001219.09
LogP ≤ 515.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium;4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaene;dihexafluorophosphate with MolForge

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Related Compounds

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CID 132565560
4,4'-Bis[[3'',5''-bis[3''',5'''-bis(benzyloxy)]benzyloxy]phenylethyl]-2,2'-b ipyridine
CID 60083047
[3-Ethoxy-5-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methanol;3-(hydroxymethyl)-5-[5-(trifluoromethyl)pyridin-2-yl]oxyphenol
CID 87631704
2-[(2-Phenyl-2,3-dihydro-1,4-benzodioxin-6-yl)oxy]-5-(trifluoromethyl)pyridine
CID 87884878
2-[(2-Cyclohexa-1,3-dien-1-yl-1,4-benzodioxin-6-yl)oxy]-5-(trifluoromethyl)pyridine
CID 87884879
1-[(3,5-Dimethoxyphenyl)methyl]-4-[1-[(3-fluoro-5-methylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 129061304
1-[(3,5-Dimethoxyphenyl)methyl]-4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 134501684
1-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-4-[1-[(3,5-dimethoxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 134502028
4-[[3,5-Bis[(4-fluorophenyl)methoxy]phenoxy]-[3,5-bis(pyridin-4-ylmethoxy)phenoxy]-(4-fluorophenyl)methyl]pyridine
CID 142540609
1,3-Difluoro-5-propan-2-ylbenzene;1,2-dimethoxy-3-(2-methylpropyl)benzene;2,4-dimethoxy-1-(2-methylpropyl)benzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-4-propan-2-yl-2-(trifluoromethyl)benzene;bis(1-(2-methylpropyl)-4-pentoxybenzene);3-propan-2-ylpyridine;1,2,3-trimethoxy-5-(2-methylpropyl)benzene
CID 159689452
2-Methoxy-4-[2-[3-methoxy-5-(trifluoromethyl)phenoxy]-3-pyridinyl]pyridine
CID 172092133
4-[[3,5-Bis(phenylmethoxy)phenyl]methoxy]-2,6-dipyridin-2-ylpyridine
CID 101350116

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium;4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaene;dihexafluorophosphate?
The IUPAC name of 1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium;4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaene;dihexafluorophosphate (CID 139190569) is 1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium;4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaene;dihexafluorophosphate.
What is the SMILES notation for 1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium;4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaene;dihexafluorophosphate?
The canonical SMILES for 1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium;4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaene;dihexafluorophosphate is F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1c2cc3cc1OCCOCCOCCOc1cc(cc(c1)OCCOCCOCCO3)COCCCCCCOC2.c1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccccc4)cc3)cc2)cc1.
What is the InChIKey of 1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium;4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaene;dihexafluorophosphate?
The InChIKey is CVYKKIDGYGSLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O10.C24H22N2.2F6P/c1-2-4-6-38-26-28-21-31-24-32(22-28)42-18-14-36-10-8-34-12-16-40-30-20-27(25-37-5-3-1)19-29(23-30)39-15-11-33-7-9-35-13-17-41-31;1-3-7-21(8-4-1)19-25-15-11-23(12-16-25)24-13-17-26(18-14-24)20-22-9-5-2-6-10-22;2*1-7(2,3,4,5)6/h19-24H,1-18,25-26H2;1-18H,19-20H2;;/q;+2;2*-1.
What are the key properties of 1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium;4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaene;dihexafluorophosphate?
1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium;4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaene;dihexafluorophosphate has a molecular weight of 1219.09 g/mol, XLogP of 15.38, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium;4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaene;dihexafluorophosphate is sourced from PubChem (CID 139190569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).