methyl 4-[[4-[1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate

C52H58F12N2O12P2 — CID 11564388

IUPACmethyl 4-[[4-[1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate
SMILESCOC(=O)c1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccc(C(=O)OC)cc4)cc3)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1cc2cc(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C28H26N2O4.C24H32O8.2F6P/c1-33-27(31)25-7-3-21(4-8-25)19-29-15-11-23(12-16-29)24-13-17-30(18-14-24)20-22-5-9-26(10-6-22)28(32)34-2;1-2-7-24-23(6-1)31-18-14-27-10-8-25-12-16-29-21-4-3-5-22(20-21)30-17-13-26-9-11-28-15-19-32-24;2*1-7(2,3,4,5)6/h3-18H,19-20H2,1-2H3;1-7,20H,8-19H2;;/q+2;;2*-1
InChIKeyIUDPVQOQFCYCFU-UHFFFAOYSA-N
MW1192.96 g/mol
LogP13.35
Rot. Bonds7

About methyl 4-[[4-[1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate

methyl 4-[[4-[1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate (PubChem CID 11564388) has the molecular formula C52H58F12N2O12P2 and a molecular weight of 1192.96 g/mol. Its IUPAC name is methyl 4-[[4-[1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate.

Molecular Properties

Compound Namemethyl 4-[[4-[1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate
PubChem CID11564388
Molecular FormulaC52H58F12N2O12P2
Molecular Weight1192.96 g/mol
Exact Mass1192.33
IUPAC Namemethyl 4-[[4-[1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate
SMILESCOC(=O)c1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccc(C(=O)OC)cc4)cc3)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1cc2cc(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C28H26N2O4.C24H32O8.2F6P/c1-33-27(31)25-7-3-21(4-8-25)19-29-15-11-23(12-16-29)24-13-17-30(18-14-24)20-22-5-9-26(10-6-22)28(32)34-2;1-2-7-24-23(6-1)31-18-14-27-10-8-25-12-16-29-21-4-3-5-22(20-21)30-17-13-26-9-11-28-15-19-32-24;2*1-7(2,3,4,5)6/h3-18H,19-20H2,1-2H3;1-7,20H,8-19H2;;/q+2;;2*-1
InChIKeyIUDPVQOQFCYCFU-UHFFFAOYSA-N
XLogP13.35
TPSA134.20 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001192.96
LogP ≤ 513.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl 4-[[4-[1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate with MolForge

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Related Compounds

Bis(acetonitrile);[4-[1-[2-[4-[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]phenyl]methyl 3,5-dimethylbenzoate;14,15,30,31-tetramethoxy-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;bis(trifluoromethanesulfonate)
CID 139181919
[2-Methoxy-4-(2-pyridin-4-ylethenyl)phenyl] 3,5-dimethoxybenzoate
CID 72039506
[3,5-Dimethoxy-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]phenyl] benzoate
CID 139730227
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
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
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
[4-[1-[2-[4-[4-[(3,5-Dimethylbenzoyl)oxymethyl]phenyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]phenyl]methyl 3,5-dimethylbenzoate;nitromethane;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;ditetrafluoroborate
CID 139121745
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
Bis(acetonitrile);6,13-dimethyl-6,13-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene;[35-[(3,4,5-trimethoxybenzoyl)oxymethyl]-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 3,4,5-trimethoxybenzoate;dihexafluorophosphate
CID 139182686
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-hexaen-34,36-diyne;dihexafluorophosphate
CID 139190568
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate?
The IUPAC name of methyl 4-[[4-[1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate (CID 11564388) is methyl 4-[[4-[1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate.
What is the SMILES notation for methyl 4-[[4-[1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate?
The canonical SMILES for methyl 4-[[4-[1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate is COC(=O)c1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccc(C(=O)OC)cc4)cc3)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1cc2cc(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.
What is the InChIKey of methyl 4-[[4-[1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate?
The InChIKey is IUDPVQOQFCYCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O4.C24H32O8.2F6P/c1-33-27(31)25-7-3-21(4-8-25)19-29-15-11-23(12-16-29)24-13-17-30(18-14-24)20-22-5-9-26(10-6-22)28(32)34-2;1-2-7-24-23(6-1)31-18-14-27-10-8-25-12-16-29-21-4-3-5-22(20-21)30-17-13-26-9-11-28-15-19-32-24;2*1-7(2,3,4,5)6/h3-18H,19-20H2,1-2H3;1-7,20H,8-19H2;;/q+2;;2*-1.
What are the key properties of methyl 4-[[4-[1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate?
methyl 4-[[4-[1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate has a molecular weight of 1192.96 g/mol, XLogP of 13.35, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate is sourced from PubChem (CID 11564388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).