octyl 1-phenacylpyridin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C54H40BF24NO3 — CID 139730957

IUPACoctyl 1-phenacylpyridin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCCCCCCCCOC(=O)c1cccc[n+]1CC(=O)c1ccccc1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H12BF24.C22H28NO3/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-2-3-4-5-6-12-17-26-22(25)20-15-10-11-16-23(20)18-21(24)19-13-8-7-9-14-19/h1-12H;7-11,13-16H,2-6,12,17-18H2,1H3/q-1;+1
InChIKeyLEOSEFHLYALXLF-UHFFFAOYSA-N
MW1217.68 g/mol
LogP15.59
Rot. Bonds15

About octyl 1-phenacylpyridin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

octyl 1-phenacylpyridin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139730957) has the molecular formula C54H40BF24NO3 and a molecular weight of 1217.68 g/mol. Its IUPAC name is octyl 1-phenacylpyridin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Nameoctyl 1-phenacylpyridin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139730957
Molecular FormulaC54H40BF24NO3
Molecular Weight1217.68 g/mol
Exact Mass1217.27
IUPAC Nameoctyl 1-phenacylpyridin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCCCCCCCCOC(=O)c1cccc[n+]1CC(=O)c1ccccc1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H12BF24.C22H28NO3/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-2-3-4-5-6-12-17-26-22(25)20-15-10-11-16-23(20)18-21(24)19-13-8-7-9-14-19/h1-12H;7-11,13-16H,2-6,12,17-18H2,1H3/q-1;+1
InChIKeyLEOSEFHLYALXLF-UHFFFAOYSA-N
XLogP15.59
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001217.68
LogP ≤ 515.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of octyl 1-phenacylpyridin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of octyl 1-phenacylpyridin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139730957) is octyl 1-phenacylpyridin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for octyl 1-phenacylpyridin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for octyl 1-phenacylpyridin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is CCCCCCCCOC(=O)c1cccc[n+]1CC(=O)c1ccccc1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.
What is the InChIKey of octyl 1-phenacylpyridin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is LEOSEFHLYALXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C22H28NO3/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-2-3-4-5-6-12-17-26-22(25)20-15-10-11-16-23(20)18-21(24)19-13-8-7-9-14-19/h1-12H;7-11,13-16H,2-6,12,17-18H2,1H3/q-1;+1.
What are the key properties of octyl 1-phenacylpyridin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
octyl 1-phenacylpyridin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1217.68 g/mol, XLogP of 15.59, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 1-phenacylpyridin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139730957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).