cyclohexyl 4-(2-pyridin-1-ium-1-ylacetyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C52H34BF24NO3 — CID 139731244

IUPACcyclohexyl 4-(2-pyridin-1-ium-1-ylacetyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESFC(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.O=C(C[n+]1ccccc1)c1ccc(C(=O)OC2CCCCC2)cc1
InChIInChI=1S/C32H12BF24.C20H22NO3/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;22-19(15-21-13-5-2-6-14-21)16-9-11-17(12-10-16)20(23)24-18-7-3-1-4-8-18/h1-12H;2,5-6,9-14,18H,1,3-4,7-8,15H2/q-1;+1
InChIKeyBPVSTKBRJPEUAV-UHFFFAOYSA-N
MW1187.61 g/mol
LogP14.56
Rot. Bonds9

About cyclohexyl 4-(2-pyridin-1-ium-1-ylacetyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

cyclohexyl 4-(2-pyridin-1-ium-1-ylacetyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139731244) has the molecular formula C52H34BF24NO3 and a molecular weight of 1187.61 g/mol. Its IUPAC name is cyclohexyl 4-(2-pyridin-1-ium-1-ylacetyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Namecyclohexyl 4-(2-pyridin-1-ium-1-ylacetyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139731244
Molecular FormulaC52H34BF24NO3
Molecular Weight1187.61 g/mol
Exact Mass1187.22
IUPAC Namecyclohexyl 4-(2-pyridin-1-ium-1-ylacetyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESFC(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.O=C(C[n+]1ccccc1)c1ccc(C(=O)OC2CCCCC2)cc1
InChIInChI=1S/C32H12BF24.C20H22NO3/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;22-19(15-21-13-5-2-6-14-21)16-9-11-17(12-10-16)20(23)24-18-7-3-1-4-8-18/h1-12H;2,5-6,9-14,18H,1,3-4,7-8,15H2/q-1;+1
InChIKeyBPVSTKBRJPEUAV-UHFFFAOYSA-N
XLogP14.56
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001187.61
LogP ≤ 514.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-methylpyridin-1-ium;gadolinium(3+);tris((Z)-1,1,1-trifluoro-4-naphthalen-2-yl-4-oxobut-2-en-2-olate);(Z)-4,4,4-trifluoro-1-naphthalen-2-yl-3-oxobut-1-en-1-olate
CID 139126729
Ethyl 4-[3-(4-ethoxycarbonylphenyl)-2-pyridin-2-ylphenyl]benzoate
CID 11385429
1-(1-Methylpyridin-1-ium-3-yl)ethyl 3,5-bis(trifluoromethyl)benzoate iodide
CID 134094749
methyl 4-[[3,5-difluoro-N-(pyridin-3-ylmethyl)anilino]methyl]-2-(2-methylphenyl)benzoate
CID 20624279
Methyl 4-[[(3,5-difluorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoate
CID 20624282
(1,1,1-Trifluoro-3-propoxypropan-2-yl) 4-(5-octylpyridin-2-yl)benzoate
CID 22913218
(1,1,1-Trifluoro-3-propoxypropan-2-yl) 4-(5-nonylpyridin-2-yl)benzoate
CID 22913279
(3-Butoxy-1,1,1-trifluoropropan-2-yl) 4-(5-nonylpyridin-2-yl)benzoate
CID 22913281
(1,1,1-Trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-octylphenyl)pyridin-3-yl]benzoate
CID 22913433
(3-Ethoxy-1,1,1-trifluoropropan-2-yl) 4-(5-octylpyridin-2-yl)benzoate
CID 22913530
(1,1,1-Trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-nonylphenyl)pyridin-3-yl]benzoate
CID 22913550
(1,1,1-Trifluoro-3-methoxypropan-2-yl) 4-(5-nonylpyridin-2-yl)benzoate
CID 23198273

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-(2-pyridin-1-ium-1-ylacetyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of cyclohexyl 4-(2-pyridin-1-ium-1-ylacetyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139731244) is cyclohexyl 4-(2-pyridin-1-ium-1-ylacetyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for cyclohexyl 4-(2-pyridin-1-ium-1-ylacetyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for cyclohexyl 4-(2-pyridin-1-ium-1-ylacetyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is 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.O=C(C[n+]1ccccc1)c1ccc(C(=O)OC2CCCCC2)cc1.
What is the InChIKey of cyclohexyl 4-(2-pyridin-1-ium-1-ylacetyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is BPVSTKBRJPEUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C20H22NO3/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;22-19(15-21-13-5-2-6-14-21)16-9-11-17(12-10-16)20(23)24-18-7-3-1-4-8-18/h1-12H;2,5-6,9-14,18H,1,3-4,7-8,15H2/q-1;+1.
What are the key properties of cyclohexyl 4-(2-pyridin-1-ium-1-ylacetyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
cyclohexyl 4-(2-pyridin-1-ium-1-ylacetyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1187.61 g/mol, XLogP of 14.56, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-(2-pyridin-1-ium-1-ylacetyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139731244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).