2-(4-acetylpyridin-1-ium-1-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C47H26BF24NO2 — CID 139731547

IUPAC2-(4-acetylpyridin-1-ium-1-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCC(=O)c1cc[n+](CC(=O)c2ccccc2)cc1.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.C15H14NO2/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;1-12(17)13-7-9-16(10-8-13)11-15(18)14-5-3-2-4-6-14/h1-12H;2-10H,11H2,1H3/q-1;+1
InChIKeyYUKIYOMBCQXWTO-UHFFFAOYSA-N
MW1103.49 g/mol
LogP13.27
Rot. Bonds8

About 2-(4-acetylpyridin-1-ium-1-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

2-(4-acetylpyridin-1-ium-1-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139731547) has the molecular formula C47H26BF24NO2 and a molecular weight of 1103.49 g/mol. Its IUPAC name is 2-(4-acetylpyridin-1-ium-1-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name2-(4-acetylpyridin-1-ium-1-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139731547
Molecular FormulaC47H26BF24NO2
Molecular Weight1103.49 g/mol
Exact Mass1103.17
IUPAC Name2-(4-acetylpyridin-1-ium-1-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCC(=O)c1cc[n+](CC(=O)c2ccccc2)cc1.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.C15H14NO2/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;1-12(17)13-7-9-16(10-8-13)11-15(18)14-5-3-2-4-6-14/h1-12H;2-10H,11H2,1H3/q-1;+1
InChIKeyYUKIYOMBCQXWTO-UHFFFAOYSA-N
XLogP13.27
TPSA38.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001103.49
LogP ≤ 513.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-(25-Isoquinolin-2-yl)-1-(3-phenanthryl)ethanone
CID 411668
N-(3,5-bis(trifluoromethyl)benzyl)-N-methyl-3-o-tolylisonicotinamide
CID 9846661
1-[2-(4-Biphenylyl)-2-oxoethyl]-3-methylpyridinium bromide
CID 2828886
1-(1-([1,1'-Biphenyl]-4-yl)-1-oxopropan-2-yl)-4-methylpyridin-1-ium bromide
CID 2847950
2-(4-Benzylpyridin-1-ium-1-yl)-1-(4-methylphenyl)ethanone chloride
CID 16196036
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(4-phenyl-3-pyridinyl)methyl]benzamide
CID 73355480
Phenyl-[1-(1-phenylethenyl)pyridin-1-ium-4-yl]methanone
CID 2780094
2-[2-Oxo-2-(phenanthren-3-yl)ethyl]isoquinolin-2-ium iodide
CID 5351160
2-(2-(Naphthalen-1-yl)-2-oxoethyl)isoquinolinium
CID 411556
(E)-3-pyridin-4-yl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 9993626
1,3-Propanedione, 1-(4-methyl-2-pyridinyl)-3-(3-(phenylmethyl)phenyl)-
CID 457919
4-Picolinium, 1,1'-(4,4'-biphenylylenebis(2-oxoethylene))di-, dibromide
CID 87904

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpyridin-1-ium-1-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 2-(4-acetylpyridin-1-ium-1-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139731547) is 2-(4-acetylpyridin-1-ium-1-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 2-(4-acetylpyridin-1-ium-1-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 2-(4-acetylpyridin-1-ium-1-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is CC(=O)c1cc[n+](CC(=O)c2ccccc2)cc1.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 2-(4-acetylpyridin-1-ium-1-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is YUKIYOMBCQXWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C15H14NO2/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;1-12(17)13-7-9-16(10-8-13)11-15(18)14-5-3-2-4-6-14/h1-12H;2-10H,11H2,1H3/q-1;+1.
What are the key properties of 2-(4-acetylpyridin-1-ium-1-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
2-(4-acetylpyridin-1-ium-1-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1103.49 g/mol, XLogP of 13.27, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpyridin-1-ium-1-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139731547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).