[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

C64H82B2F8N2O12 — CID 56647273

IUPAC[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
SMILESC1COCCOCCOCCOCCOCCOCCOCCO1.CC(C)(C)c1ccc(C(=O)OCc2ccc(-c3cc[n+](CC[n+]4ccc(-c5ccc(COC(=O)c6ccc(C(C)(C)C)cc6)cc5)cc4)cc3)cc2)cc1.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C48H50N2O4.C16H32O8.2BF4/c1-47(2,3)43-19-15-41(16-20-43)45(51)53-33-35-7-11-37(12-8-35)39-23-27-49(28-24-39)31-32-50-29-25-40(26-30-50)38-13-9-36(10-14-38)34-54-46(52)42-17-21-44(22-18-42)48(4,5)6;1-2-18-5-6-20-9-10-22-13-14-24-16-15-23-12-11-21-8-7-19-4-3-17-1;2*2-1(3,4)5/h7-30H,31-34H2,1-6H3;1-16H2;;/q+2;;2*-1
InChIKeyKHZHINRFLXQJAA-UHFFFAOYSA-N
MW1244.97 g/mol
LogP12.34
Rot. Bonds11

About [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

[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 (PubChem CID 56647273) has the molecular formula C64H82B2F8N2O12 and a molecular weight of 1244.97 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID56647273
Molecular FormulaC64H82B2F8N2O12
Molecular Weight1244.97 g/mol
Exact Mass1244.59
IUPAC Name[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
SMILESC1COCCOCCOCCOCCOCCOCCOCCO1.CC(C)(C)c1ccc(C(=O)OCc2ccc(-c3cc[n+](CC[n+]4ccc(-c5ccc(COC(=O)c6ccc(C(C)(C)C)cc6)cc5)cc4)cc3)cc2)cc1.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C48H50N2O4.C16H32O8.2BF4/c1-47(2,3)43-19-15-41(16-20-43)45(51)53-33-35-7-11-37(12-8-35)39-23-27-49(28-24-39)31-32-50-29-25-40(26-30-50)38-13-9-36(10-14-38)34-54-46(52)42-17-21-44(22-18-42)48(4,5)6;1-2-18-5-6-20-9-10-22-13-14-24-16-15-23-12-11-21-8-7-19-4-3-17-1;2*2-1(3,4)5/h7-30H,31-34H2,1-6H3;1-16H2;;/q+2;;2*-1
InChIKeyKHZHINRFLXQJAA-UHFFFAOYSA-N
XLogP12.34
TPSA134.20 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001244.97
LogP ≤ 512.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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-[(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 with MolForge

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Related Compounds

methyl 4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoate;4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoic acid
CID 87418543
Oxan-2-ylmethyl 3-[2-(aminomethyl)-5-[3-(3-fluoro-1-methylpyridin-1-ium-4-yl)propanoyl]phenyl]benzoate
CID 123660940
Methyl 4-[[4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate
CID 129061312
Methyl 4-[[4-[2-fluoro-1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate
CID 134274018
Methyl 4-[[4-[3-fluoro-1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate
CID 134274020
Propyl 4-(pyridin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139730944
Cyclohexyl 4-(pyridin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139730986
Propan-2-yl 4-(pyridin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731176
Cyclohexyl 4-(2-pyridin-1-ium-1-ylacetyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731244
Ethyl 4-(pyridin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731299
Ethyl 4-(2-pyridin-1-ium-1-ylacetyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731338
Propan-2-yl 4-(2-pyridin-1-ium-1-ylacetyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731342

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C1COCCOCCOCCOCCOCCOCCOCCO1.CC(C)(C)c1ccc(C(=O)OCc2ccc(-c3cc[n+](CC[n+]4ccc(-c5ccc(COC(=O)c6ccc(C(C)(C)C)cc6)cc5)cc4)cc3)cc2)cc1.F[B-](F)(F)F.F[B-](F)(F)F.
What is the InChIKey of [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?
The InChIKey is KHZHINRFLXQJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50N2O4.C16H32O8.2BF4/c1-47(2,3)43-19-15-41(16-20-43)45(51)53-33-35-7-11-37(12-8-35)39-23-27-49(28-24-39)31-32-50-29-25-40(26-30-50)38-13-9-36(10-14-38)34-54-46(52)42-17-21-44(22-18-42)48(4,5)6;1-2-18-5-6-20-9-10-22-13-14-24-16-15-23-12-11-21-8-7-19-4-3-17-1;2*2-1(3,4)5/h7-30H,31-34H2,1-6H3;1-16H2;;/q+2;;2*-1.
What are the key properties of [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?
[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 has a molecular weight of 1244.97 g/mol, XLogP of 12.34, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 56647273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).