1-benzyl-4-[(E)-2-(1-benzylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium;[35-(pyridine-2-carbonyloxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl pyridine-2-carboxylate;dihexafluorophosphate

C68H74F12N4O14P2 — CID 139182073

IUPAC1-benzyl-4-[(E)-2-(1-benzylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium;[35-(pyridine-2-carbonyloxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl pyridine-2-carboxylate;dihexafluorophosphate
SMILESC(=C/c1cc[n+](Cc2ccccc2)cc1)\c1cc[n+](Cc2ccccc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=C(OCc1cc2cc(c1)OCCOCCOCCOCCOc1cc(COC(=O)c3ccccn3)cc(c1)OCCOCCOCCOCCO2)c1ccccn1
InChIInChI=1S/C42H50N2O14.C26H24N2.2F6P/c45-41(39-5-1-3-7-43-39)57-31-33-25-35-29-36(26-33)54-22-18-50-14-10-48-12-16-52-20-24-56-38-28-34(32-58-42(46)40-6-2-4-8-44-40)27-37(30-38)55-23-19-51-15-11-47-9-13-49-17-21-53-35;1-3-7-25(8-4-1)21-27-17-13-23(14-18-27)11-12-24-15-19-28(20-16-24)22-26-9-5-2-6-10-26;2*1-7(2,3,4,5)6/h1-8,25-30H,9-24,31-32H2;1-20H,21-22H2;;/q;+2;2*-1/b;12-11+;;
InChIKeyBPHVWOCALFFWIG-SMMBSLBLSA-N
MW1461.28 g/mol
LogP15.81
Rot. Bonds12

About 1-benzyl-4-[(E)-2-(1-benzylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium;[35-(pyridine-2-carbonyloxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl pyridine-2-carboxylate;dihexafluorophosphate

1-benzyl-4-[(E)-2-(1-benzylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium;[35-(pyridine-2-carbonyloxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl pyridine-2-carboxylate;dihexafluorophosphate (PubChem CID 139182073) has the molecular formula C68H74F12N4O14P2 and a molecular weight of 1461.28 g/mol. Its IUPAC name is 1-benzyl-4-[(E)-2-(1-benzylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium;[35-(pyridine-2-carbonyloxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl pyridine-2-carboxylate;dihexafluorophosphate.

Molecular Properties

Compound Name1-benzyl-4-[(E)-2-(1-benzylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium;[35-(pyridine-2-carbonyloxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl pyridine-2-carboxylate;dihexafluorophosphate
PubChem CID139182073
Molecular FormulaC68H74F12N4O14P2
Molecular Weight1461.28 g/mol
Exact Mass1460.45
IUPAC Name1-benzyl-4-[(E)-2-(1-benzylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium;[35-(pyridine-2-carbonyloxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl pyridine-2-carboxylate;dihexafluorophosphate
SMILESC(=C/c1cc[n+](Cc2ccccc2)cc1)\c1cc[n+](Cc2ccccc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=C(OCc1cc2cc(c1)OCCOCCOCCOCCOc1cc(COC(=O)c3ccccn3)cc(c1)OCCOCCOCCOCCO2)c1ccccn1
InChIInChI=1S/C42H50N2O14.C26H24N2.2F6P/c45-41(39-5-1-3-7-43-39)57-31-33-25-35-29-36(26-33)54-22-18-50-14-10-48-12-16-52-20-24-56-38-28-34(32-58-42(46)40-6-2-4-8-44-40)27-37(30-38)55-23-19-51-15-11-47-9-13-49-17-21-53-35;1-3-7-25(8-4-1)21-27-17-13-23(14-18-27)11-12-24-15-19-28(20-16-24)22-26-9-5-2-6-10-26;2*1-7(2,3,4,5)6/h1-8,25-30H,9-24,31-32H2;1-20H,21-22H2;;/q;+2;2*-1/b;12-11+;;
InChIKeyBPHVWOCALFFWIG-SMMBSLBLSA-N
XLogP15.81
TPSA178.44 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001461.28
LogP ≤ 515.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 1-benzyl-4-[(E)-2-(1-benzylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium;[35-(pyridine-2-carbonyloxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl pyridine-2-carboxylate;dihexafluorophosphate with MolForge

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Related Compounds

1-[[3,5-Bis(phenylmethoxy)phenyl]methyl]-4-[1-[[3,5-bis(phenylmethoxy)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium;1-[(3,5-dimethoxyphenyl)methyl]-4-[1-[(3,5-dimethoxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;1-[(3,5-dimethoxyphenyl)methyl]-4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium;methyl 4-[[4-[1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate
CID 158619126
[35-(Pyridine-2-carbonyloxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl pyridine-2-carboxylate
CID 101958798
Tris(1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium);bis(propan-2-one);bis([35-(pyridine-2-carbonyloxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl pyridine-2-carboxylate);hexahexafluorophosphate
CID 139037344
1-Methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;[35-(1,8-naphthyridine-2-carbonyloxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl 1,8-naphthyridine-2-carboxylate;dihexafluorophosphate
CID 139037345
acetonitrile;1-benzyl-4-[(E)-2-(1-benzylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium;5,8,11,14,21,24,27,30,34,42-decaoxa-44-azapentacyclo[16.14.11.136,40.04,31.015,20]tetratetraconta-1(32),2,4(31),15(20),16,18,36(44),37,39-nonaene-35,41-dione;dihexafluorophosphate
CID 139037534
4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40(48),41,43-nonaene-39,45-dione;1-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium;propan-2-one;dihexafluorophosphate
CID 139037535
Dibenzo-24-crown-8-Based Cryptand/Paraquat [2]Catenane
CID 139037990
(E)-3-[3-[(E)-3-oxo-3-pyridin-2-ylprop-1-enyl]-5-phenylmethoxyphenyl]-1-pyridin-2-ylprop-2-en-1-one
CID 139039804
4,7,10,13,16,22,25,28,31,34,38,46-Dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40(48),41,43-nonaene-39,45-dione;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;tris(propan-2-one);dihexafluorophosphate
CID 139089427
7,10-Diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene;5,8,11,14,17,24,27,30,33,36,40,48-dodecaoxa-50-azapentacyclo[19.17.11.142,46.04,37.018,23]pentaconta-1(38),2,4(37),18(23),19,21,42(50),43,45-nonaene-41,47-dione;dihexafluorophosphate
CID 139090881
7,10-Diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene;[35-(pyridine-2-carbonyloxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl pyridine-2-carboxylate;dihexafluorophosphate
CID 139182072
Bis(acetonitrile);bis(5,8,11,14,17,25,33,37,40,43,46,49-dodecaoxa-50-azapentacyclo[19.15.13.127,31.04,35.018,23]pentaconta-1(36),2,4(35),18(23),19,21,27,29,31(50)-nonaene-26,32-dione);1-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethyl]pyridin-1-ium;dihexafluorophosphate;dihydrate
CID 139200175

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(E)-2-(1-benzylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium;[35-(pyridine-2-carbonyloxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl pyridine-2-carboxylate;dihexafluorophosphate?
The IUPAC name of 1-benzyl-4-[(E)-2-(1-benzylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium;[35-(pyridine-2-carbonyloxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl pyridine-2-carboxylate;dihexafluorophosphate (CID 139182073) is 1-benzyl-4-[(E)-2-(1-benzylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium;[35-(pyridine-2-carbonyloxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl pyridine-2-carboxylate;dihexafluorophosphate.
What is the SMILES notation for 1-benzyl-4-[(E)-2-(1-benzylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium;[35-(pyridine-2-carbonyloxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl pyridine-2-carboxylate;dihexafluorophosphate?
The canonical SMILES for 1-benzyl-4-[(E)-2-(1-benzylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium;[35-(pyridine-2-carbonyloxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl pyridine-2-carboxylate;dihexafluorophosphate is C(=C/c1cc[n+](Cc2ccccc2)cc1)\c1cc[n+](Cc2ccccc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=C(OCc1cc2cc(c1)OCCOCCOCCOCCOc1cc(COC(=O)c3ccccn3)cc(c1)OCCOCCOCCOCCO2)c1ccccn1.
What is the InChIKey of 1-benzyl-4-[(E)-2-(1-benzylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium;[35-(pyridine-2-carbonyloxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl pyridine-2-carboxylate;dihexafluorophosphate?
The InChIKey is BPHVWOCALFFWIG-SMMBSLBLSA-N. The full InChI is InChI=1S/C42H50N2O14.C26H24N2.2F6P/c45-41(39-5-1-3-7-43-39)57-31-33-25-35-29-36(26-33)54-22-18-50-14-10-48-12-16-52-20-24-56-38-28-34(32-58-42(46)40-6-2-4-8-44-40)27-37(30-38)55-23-19-51-15-11-47-9-13-49-17-21-53-35;1-3-7-25(8-4-1)21-27-17-13-23(14-18-27)11-12-24-15-19-28(20-16-24)22-26-9-5-2-6-10-26;2*1-7(2,3,4,5)6/h1-8,25-30H,9-24,31-32H2;1-20H,21-22H2;;/q;+2;2*-1/b;12-11+;;.
What are the key properties of 1-benzyl-4-[(E)-2-(1-benzylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium;[35-(pyridine-2-carbonyloxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl pyridine-2-carboxylate;dihexafluorophosphate?
1-benzyl-4-[(E)-2-(1-benzylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium;[35-(pyridine-2-carbonyloxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl pyridine-2-carboxylate;dihexafluorophosphate has a molecular weight of 1461.28 g/mol, XLogP of 15.81, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(E)-2-(1-benzylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium;[35-(pyridine-2-carbonyloxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl pyridine-2-carboxylate;dihexafluorophosphate is sourced from PubChem (CID 139182073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).