[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;4-[[15,30,31-tris(pyridin-4-ylmethoxymethyl)-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaen-14-yl]methoxymethyl]pyridine;ditetrafluoroborate

C96H102B2F8N6O16 — CID 139181656

IUPAC[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;4-[[15,30,31-tris(pyridin-4-ylmethoxymethyl)-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaen-14-yl]methoxymethyl]pyridine;ditetrafluoroborate
SMILESCc1cc(C)cc(C(=O)OCc2ccc(-c3cc[n+](CC[n+]4ccc(-c5ccc(COC(=O)c6cc(C)cc(C)c6)cc5)cc4)cc3)cc2)c1.F[B-](F)(F)F.F[B-](F)(F)F.c1cc(COCc2cc3c(cc2COCc2ccncc2)OCCOCCOCCOc2cc(COCc4ccncc4)c(COCc4ccncc4)cc2OCCOCCOCCO3)ccn1
InChIInChI=1S/C52H60N4O12.C44H42N2O4.2BF4/c1-9-53-10-2-41(1)33-61-37-45-29-49-50(30-46(45)38-62-34-42-3-11-54-12-4-42)66-26-22-58-19-20-60-24-28-68-52-32-48(40-64-36-44-7-15-56-16-8-44)47(39-63-35-43-5-13-55-14-6-43)31-51(52)67-27-23-59-18-17-57-21-25-65-49;1-31-23-32(2)26-41(25-31)43(47)49-29-35-5-9-37(10-6-35)39-13-17-45(18-14-39)21-22-46-19-15-40(16-20-46)38-11-7-36(8-12-38)30-50-44(48)42-27-33(3)24-34(4)28-42;2*2-1(3,4)5/h1-16,29-32H,17-28,33-40H2;5-20,23-28H,21-22,29-30H2,1-4H3;;/q;+2;2*-1
InChIKeyDPLQWRAWQYATFH-UHFFFAOYSA-N
MW1769.51 g/mol
LogP18.27
Rot. Bonds27

About [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;4-[[15,30,31-tris(pyridin-4-ylmethoxymethyl)-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaen-14-yl]methoxymethyl]pyridine;ditetrafluoroborate

[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;4-[[15,30,31-tris(pyridin-4-ylmethoxymethyl)-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaen-14-yl]methoxymethyl]pyridine;ditetrafluoroborate (PubChem CID 139181656) has the molecular formula C96H102B2F8N6O16 and a molecular weight of 1769.51 g/mol. Its IUPAC name is [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;4-[[15,30,31-tris(pyridin-4-ylmethoxymethyl)-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaen-14-yl]methoxymethyl]pyridine;ditetrafluoroborate.

Molecular Properties

Compound Name[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;4-[[15,30,31-tris(pyridin-4-ylmethoxymethyl)-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaen-14-yl]methoxymethyl]pyridine;ditetrafluoroborate
PubChem CID139181656
Molecular FormulaC96H102B2F8N6O16
Molecular Weight1769.51 g/mol
Exact Mass1768.74
IUPAC Name[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;4-[[15,30,31-tris(pyridin-4-ylmethoxymethyl)-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaen-14-yl]methoxymethyl]pyridine;ditetrafluoroborate
SMILESCc1cc(C)cc(C(=O)OCc2ccc(-c3cc[n+](CC[n+]4ccc(-c5ccc(COC(=O)c6cc(C)cc(C)c6)cc5)cc4)cc3)cc2)c1.F[B-](F)(F)F.F[B-](F)(F)F.c1cc(COCc2cc3c(cc2COCc2ccncc2)OCCOCCOCCOc2cc(COCc4ccncc4)c(COCc4ccncc4)cc2OCCOCCOCCO3)ccn1
InChIInChI=1S/C52H60N4O12.C44H42N2O4.2BF4/c1-9-53-10-2-41(1)33-61-37-45-29-49-50(30-46(45)38-62-34-42-3-11-54-12-4-42)66-26-22-58-19-20-60-24-28-68-52-32-48(40-64-36-44-7-15-56-16-8-44)47(39-63-35-43-5-13-55-14-6-43)31-51(52)67-27-23-59-18-17-57-21-25-65-49;1-31-23-32(2)26-41(25-31)43(47)49-29-35-5-9-37(10-6-35)39-13-17-45(18-14-39)21-22-46-19-15-40(16-20-46)38-11-7-36(8-12-38)30-50-44(48)42-27-33(3)24-34(4)28-42;2*2-1(3,4)5/h1-16,29-32H,17-28,33-40H2;5-20,23-28H,21-22,29-30H2,1-4H3;;/q;+2;2*-1
InChIKeyDPLQWRAWQYATFH-UHFFFAOYSA-N
XLogP18.27
TPSA222.68 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds27
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001769.51
LogP ≤ 518.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [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;4-[[15,30,31-tris(pyridin-4-ylmethoxymethyl)-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaen-14-yl]methoxymethyl]pyridine;ditetrafluoroborate 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
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
1-[3-[4-(1,1-difluoroethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-5-methylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-3-pyridinyl)phenoxy]propan-2-ol;1-[4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]phenyl]ethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxy-5-methylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol;methyl 3-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzoate
CID 159003068
[6,13,20-Trimethoxy-12,19-bis[(3-pyridin-3-ylbenzoyl)oxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] 3-pyridin-3-ylbenzoate
CID 25227394
Dibenzo-24-crown-8-Based Cryptand/Paraquat [2]Catenane
CID 139037990
7,10-Diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene;bis(propan-2-one);[37-(pyridine-3-carbonyloxymethyl)-2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(34),15(20),16,18,35,37-hexaen-17-yl]methyl pyridine-3-carboxylate;dihexafluorophosphate
CID 139095860
[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
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
Hexakis(isonicotinoyl)cyclotricatechylene dimethyl formamide clathrate
CID 139204846
1-[(4-Tert-butylphenyl)methyl]-4-[1-[2-[4-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium;ethyl 4-[[15,30,31-tris[(4-ethoxycarbonylphenoxy)methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaen-14-yl]methoxy]benzoate;tetrakis(trifluoromethanesulfonate)
CID 60171631
4-[4-[[4-[1-[2-[4-[1-[[4-(2,6-Dipyridin-2-yl-4-pyridinyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]-2,6-dipyridin-2-ylpyridine;ethyl 4-[[15,30,31-tris[(4-ethoxycarbonylphenoxy)methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaen-14-yl]methoxy]benzoate;tetrakis(trifluoromethanesulfonate)
CID 60171633
1-Benzyl-4-[1-[2-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium;ethyl 4-[[15,30,31-tris[(4-ethoxycarbonylphenoxy)methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaen-14-yl]methoxy]benzoate;tetrakis(trifluoromethanesulfonate)
CID 60171756

Frequently Asked Questions

What is the IUPAC name of [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;4-[[15,30,31-tris(pyridin-4-ylmethoxymethyl)-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaen-14-yl]methoxymethyl]pyridine;ditetrafluoroborate?
The IUPAC name of [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;4-[[15,30,31-tris(pyridin-4-ylmethoxymethyl)-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaen-14-yl]methoxymethyl]pyridine;ditetrafluoroborate (CID 139181656) is [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;4-[[15,30,31-tris(pyridin-4-ylmethoxymethyl)-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaen-14-yl]methoxymethyl]pyridine;ditetrafluoroborate.
What is the SMILES notation for [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;4-[[15,30,31-tris(pyridin-4-ylmethoxymethyl)-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaen-14-yl]methoxymethyl]pyridine;ditetrafluoroborate?
The canonical SMILES for [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;4-[[15,30,31-tris(pyridin-4-ylmethoxymethyl)-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaen-14-yl]methoxymethyl]pyridine;ditetrafluoroborate is Cc1cc(C)cc(C(=O)OCc2ccc(-c3cc[n+](CC[n+]4ccc(-c5ccc(COC(=O)c6cc(C)cc(C)c6)cc5)cc4)cc3)cc2)c1.F[B-](F)(F)F.F[B-](F)(F)F.c1cc(COCc2cc3c(cc2COCc2ccncc2)OCCOCCOCCOc2cc(COCc4ccncc4)c(COCc4ccncc4)cc2OCCOCCOCCO3)ccn1.
What is the InChIKey of [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;4-[[15,30,31-tris(pyridin-4-ylmethoxymethyl)-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaen-14-yl]methoxymethyl]pyridine;ditetrafluoroborate?
The InChIKey is DPLQWRAWQYATFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H60N4O12.C44H42N2O4.2BF4/c1-9-53-10-2-41(1)33-61-37-45-29-49-50(30-46(45)38-62-34-42-3-11-54-12-4-42)66-26-22-58-19-20-60-24-28-68-52-32-48(40-64-36-44-7-15-56-16-8-44)47(39-63-35-43-5-13-55-14-6-43)31-51(52)67-27-23-59-18-17-57-21-25-65-49;1-31-23-32(2)26-41(25-31)43(47)49-29-35-5-9-37(10-6-35)39-13-17-45(18-14-39)21-22-46-19-15-40(16-20-46)38-11-7-36(8-12-38)30-50-44(48)42-27-33(3)24-34(4)28-42;2*2-1(3,4)5/h1-16,29-32H,17-28,33-40H2;5-20,23-28H,21-22,29-30H2,1-4H3;;/q;+2;2*-1.
What are the key properties of [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;4-[[15,30,31-tris(pyridin-4-ylmethoxymethyl)-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaen-14-yl]methoxymethyl]pyridine;ditetrafluoroborate?
[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;4-[[15,30,31-tris(pyridin-4-ylmethoxymethyl)-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaen-14-yl]methoxymethyl]pyridine;ditetrafluoroborate has a molecular weight of 1769.51 g/mol, XLogP of 18.27, 27 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [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;4-[[15,30,31-tris(pyridin-4-ylmethoxymethyl)-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaen-14-yl]methoxymethyl]pyridine;ditetrafluoroborate is sourced from PubChem (CID 139181656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).