1-(4-ethoxyphenyl)-2-pyridin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C47H28BF24NO2 — CID 139731649

IUPAC1-(4-ethoxyphenyl)-2-pyridin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCCOc1ccc(C(=O)C[n+]2ccccc2)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.C15H16NO2/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;1-2-18-14-8-6-13(7-9-14)15(17)12-16-10-4-3-5-11-16/h1-12H;3-11H,2,12H2,1H3/q-1;+1
InChIKeyMBSLGEHWWWYROC-UHFFFAOYSA-N
MW1105.51 g/mol
LogP13.47
Rot. Bonds9

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

1-(4-ethoxyphenyl)-2-pyridin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139731649) has the molecular formula C47H28BF24NO2 and a molecular weight of 1105.51 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-2-pyridin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-2-pyridin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139731649
Molecular FormulaC47H28BF24NO2
Molecular Weight1105.51 g/mol
Exact Mass1105.18
IUPAC Name1-(4-ethoxyphenyl)-2-pyridin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCCOc1ccc(C(=O)C[n+]2ccccc2)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.C15H16NO2/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;1-2-18-14-8-6-13(7-9-14)15(17)12-16-10-4-3-5-11-16/h1-12H;3-11H,2,12H2,1H3/q-1;+1
InChIKeyMBSLGEHWWWYROC-UHFFFAOYSA-N
XLogP13.47
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001105.51
LogP ≤ 513.47
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

Ketone, (p-ethoxyphenyl) 4-pyridyl
CID 36316
1-[4-(Difluoromethoxy)phenyl]-2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethanone bromide
CID 16196362
1-[2-(4-Ethoxy-phenyl)-2-oxo-ethyl]-6-methyl-quinolinium
CID 24746931
(4-Methoxyphenyl)(3-pyridin-3-yl-naphthalen-2-yl)methanone
CID 25129462
(3-Fluoro-4-methoxyphenyl)(3-pyridin-3-yl-naphthalen-2-yl)-methanone
CID 25129463
(3-Pyridin-3-yl-naphthalen-2-yl)(4-trifluoromethoxyphenyl)-methanone
CID 25129464
6-methoxy-2-[[1-[(2-methylphenyl)methyl]-3-(trifluoromethyl)pyridin-1-ium-4-yl]methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 145959078
1-[2-(4-Methoxy-phenyl)-2-oxo-ethyl]-4-methyl-pyridinium
CID 12005534
N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-4-methoxy-N-(pyridin-4-ylmethyl)benzamide
CID 42432904
4-methoxy-N-(pyridin-4-ylmethyl)-N-[[3-[2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]benzamide
CID 135187862
1-[2-(4-Methoxy-phenyl)-2-oxo-ethyl]-3-methyl-pyridinium
CID 12005535
1-(4-Ethoxyphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone chloride
CID 15945165

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-2-pyridin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 1-(4-ethoxyphenyl)-2-pyridin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139731649) is 1-(4-ethoxyphenyl)-2-pyridin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 1-(4-ethoxyphenyl)-2-pyridin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 1-(4-ethoxyphenyl)-2-pyridin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is CCOc1ccc(C(=O)C[n+]2ccccc2)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 1-(4-ethoxyphenyl)-2-pyridin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is MBSLGEHWWWYROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C15H16NO2/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;1-2-18-14-8-6-13(7-9-14)15(17)12-16-10-4-3-5-11-16/h1-12H;3-11H,2,12H2,1H3/q-1;+1.
What are the key properties of 1-(4-ethoxyphenyl)-2-pyridin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
1-(4-ethoxyphenyl)-2-pyridin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1105.51 g/mol, XLogP of 13.47, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-2-pyridin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139731649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).