[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

C70H80B2F8N4O16 — CID 139121745

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;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
SMILESC[N+](=O)[O-].C[N+](=O)[O-].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.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C44H42N2O4.C24H32O8.2CH3NO2.2BF4/c1-31-23-32(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;1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22;2*1-2(3)4;2*2-1(3,4)5/h5-20,23-28H,21-22,29-30H2,1-4H3;1-8H,9-20H2;2*1H3;;/q+2;;;;2*-1
InChIKeyKPISHEKFNJFNPM-UHFFFAOYSA-N
MW1407.03 g/mol
LogP13.61
Rot. Bonds11

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;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

[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 (PubChem CID 139121745) has the molecular formula C70H80B2F8N4O16 and a molecular weight of 1407.03 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;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.

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;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
PubChem CID139121745
Molecular FormulaC70H80B2F8N4O16
Molecular Weight1407.03 g/mol
Exact Mass1406.56
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;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
SMILESC[N+](=O)[O-].C[N+](=O)[O-].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.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C44H42N2O4.C24H32O8.2CH3NO2.2BF4/c1-31-23-32(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;1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22;2*1-2(3)4;2*2-1(3,4)5/h5-20,23-28H,21-22,29-30H2,1-4H3;1-8H,9-20H2;2*1H3;;/q+2;;;;2*-1
InChIKeyKPISHEKFNJFNPM-UHFFFAOYSA-N
XLogP13.61
TPSA220.48 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001407.03
LogP ≤ 513.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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;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 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
[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
Nitromethane;bis(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);bis(4-phenyl-1-[2-(4-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium);tetratetrafluoroborate
CID 139190060
2-[2-[2-(3,5-Dipyridin-4-ylbenzoyl)oxyethoxy]ethoxy]ethyl 3,4,5-tris[2-[2-[2-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 177493602
[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]phenyl] 4-[(E)-2-pyridin-4-ylethenyl]benzoate;6-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]hexyl 2-methylprop-2-enoate;hexafluorophosphate
CID 158240364
Ethyl 1-[2-(4-ethoxycarbonylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-4-carboxylate;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 11542548
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
[4-[[(3,5-Dimethylphenyl)methyl-(pyridine-3-carbonyl)amino]methyl]phenyl]methyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
CID 11600490
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[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate
CID 11622261
Ethyl 1-[2-(3-ethoxycarbonylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-3-carboxylate;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;ditetrafluoroborate
CID 11665253
Ethyl 1-[2-(4-ethoxycarbonylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-4-carboxylate;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;ditetrafluoroborate
CID 11672513
[4-[1-[2-[4-[4-[(4-Tert-butylbenzoyl)oxymethyl]phenyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]phenyl]methyl 4-tert-butylbenzoate;1,4,7,10,13,16,19,22-octaoxacyclotetracosane;ditetrafluoroborate
CID 56647273

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;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?
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;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) 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;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.
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;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?
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;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 is C[N+](=O)[O-].C[N+](=O)[O-].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.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.
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;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?
The InChIKey is KPISHEKFNJFNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42N2O4.C24H32O8.2CH3NO2.2BF4/c1-31-23-32(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;1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22;2*1-2(3)4;2*2-1(3,4)5/h5-20,23-28H,21-22,29-30H2,1-4H3;1-8H,9-20H2;2*1H3;;/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;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?
[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 has a molecular weight of 1407.03 g/mol, XLogP of 13.61, 11 rotatable bonds, 0 hydrogen bond donors, and 16 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;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 is sourced from PubChem (CID 139121745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).