3-methyl-1-(1-phenacylpyridin-1-ium-4-yl)butan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C50H32BF24NO2 — CID 139731284

IUPAC3-methyl-1-(1-phenacylpyridin-1-ium-4-yl)butan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCC(C)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
InChIInChI=1S/C32H12BF24.C18H20NO2/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;1-14(2)12-17(20)16-8-10-19(11-9-16)13-18(21)15-6-4-3-5-7-15/h1-12H;3-11,14H,12-13H2,1-2H3/q-1;+1
InChIKeyBQTGBNSRFPYUFP-UHFFFAOYSA-N
MW1145.57 g/mol
LogP14.30
Rot. Bonds10

About 3-methyl-1-(1-phenacylpyridin-1-ium-4-yl)butan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

3-methyl-1-(1-phenacylpyridin-1-ium-4-yl)butan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139731284) has the molecular formula C50H32BF24NO2 and a molecular weight of 1145.57 g/mol. Its IUPAC name is 3-methyl-1-(1-phenacylpyridin-1-ium-4-yl)butan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name3-methyl-1-(1-phenacylpyridin-1-ium-4-yl)butan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139731284
Molecular FormulaC50H32BF24NO2
Molecular Weight1145.57 g/mol
Exact Mass1145.21
IUPAC Name3-methyl-1-(1-phenacylpyridin-1-ium-4-yl)butan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCC(C)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
InChIInChI=1S/C32H12BF24.C18H20NO2/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;1-14(2)12-17(20)16-8-10-19(11-9-16)13-18(21)15-6-4-3-5-7-15/h1-12H;3-11,14H,12-13H2,1-2H3/q-1;+1
InChIKeyBQTGBNSRFPYUFP-UHFFFAOYSA-N
XLogP14.30
TPSA38.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001145.57
LogP ≤ 514.30
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-(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
1,3-Propanedione, 1-(4-methyl-2-pyridinyl)-3-(3-(phenylmethyl)phenyl)-
CID 457919
Piperidinium europium benzoyl trifluoroacetonate
CID 11979537
1-(Pyridin-2-yl)-2-[2-(trifluoromethyl)benzyl]-3-[2-(trifluoromethyl)phenyl]propan-1-one
CID 139083086
2-(4-Pentylpyridin-1-ium-1-yl)-1-phenylethanone
CID 407178
2-(3-Methylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone
CID 411638
2-(4-Benzylpyridin-1-ium-1-yl)-1-(4-methylphenyl)ethanone
CID 2313021
1-[2-([1,1'-Biphenyl]-4-yl)-2-oxoethyl]-4-methylpyridin-1-ium iodide
CID 24184873
1-[3-[(2,6-Difluorophenyl)methyl]phenyl]-3-(4-methyl-2-pyridinyl)propane-1,3-dione
CID 9799211
1-(5-Benzyl-2-fluorophenyl)-3-(4-methylpyridin-2-yl)propane-1,3-dione
CID 9819654
N,2-Dimethyl-N-[3,5-bis(trifluoromethyl)benzyl]-1-oxo-4-(4-fluorophenyl)-1,2-dihydro-2,6-naphthyridine-3-carboxamide
CID 10792479

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1-phenacylpyridin-1-ium-4-yl)butan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 3-methyl-1-(1-phenacylpyridin-1-ium-4-yl)butan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139731284) is 3-methyl-1-(1-phenacylpyridin-1-ium-4-yl)butan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 3-methyl-1-(1-phenacylpyridin-1-ium-4-yl)butan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 3-methyl-1-(1-phenacylpyridin-1-ium-4-yl)butan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is CC(C)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 3-methyl-1-(1-phenacylpyridin-1-ium-4-yl)butan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is BQTGBNSRFPYUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C18H20NO2/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;1-14(2)12-17(20)16-8-10-19(11-9-16)13-18(21)15-6-4-3-5-7-15/h1-12H;3-11,14H,12-13H2,1-2H3/q-1;+1.
What are the key properties of 3-methyl-1-(1-phenacylpyridin-1-ium-4-yl)butan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
3-methyl-1-(1-phenacylpyridin-1-ium-4-yl)butan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1145.57 g/mol, XLogP of 14.30, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1-phenacylpyridin-1-ium-4-yl)butan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139731284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).