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

C57H46BF24NO2 — CID 139730933

IUPAC1-(1-phenacylpyridin-1-ium-4-yl)dodecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCCCCCCCCCCCC(=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.C25H34NO2/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;1-2-3-4-5-6-7-8-9-13-16-24(27)23-17-19-26(20-18-23)21-25(28)22-14-11-10-12-15-22/h1-12H;10-12,14-15,17-20H,2-9,13,16,21H2,1H3/q-1;+1
InChIKeyHGOSDADRUCKSKX-UHFFFAOYSA-N
MW1243.76 g/mol
LogP17.17
Rot. Bonds18

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

1-(1-phenacylpyridin-1-ium-4-yl)dodecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139730933) has the molecular formula C57H46BF24NO2 and a molecular weight of 1243.76 g/mol. Its IUPAC name is 1-(1-phenacylpyridin-1-ium-4-yl)dodecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name1-(1-phenacylpyridin-1-ium-4-yl)dodecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139730933
Molecular FormulaC57H46BF24NO2
Molecular Weight1243.76 g/mol
Exact Mass1243.32
IUPAC Name1-(1-phenacylpyridin-1-ium-4-yl)dodecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCCCCCCCCCCCC(=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.C25H34NO2/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;1-2-3-4-5-6-7-8-9-13-16-24(27)23-17-19-26(20-18-23)21-25(28)22-14-11-10-12-15-22/h1-12H;10-12,14-15,17-20H,2-9,13,16,21H2,1H3/q-1;+1
InChIKeyHGOSDADRUCKSKX-UHFFFAOYSA-N
XLogP17.17
TPSA38.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001243.76
LogP ≤ 517.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

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1-[2-(4-Biphenylyl)-2-oxoethyl]-3-methylpyridinium bromide
CID 2828886
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
(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
1-[2-(4-Biphenylyl)-1-methyl-2-oxoethyl]-4-methyl-1-pyridinium
CID 2847951
Piperidinium europium benzoyl trifluoroacetonate
CID 11979537
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CID 139083086
europium(3+);methanol;4-[(E)-2-pyridin-4-ylethenyl]pyridine;tris((Z)-1,1,1-trifluoro-4-naphthalen-2-yl-4-oxobut-2-en-2-olate)
CID 168351005

Frequently Asked Questions

What is the IUPAC name of 1-(1-phenacylpyridin-1-ium-4-yl)dodecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 1-(1-phenacylpyridin-1-ium-4-yl)dodecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139730933) is 1-(1-phenacylpyridin-1-ium-4-yl)dodecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 1-(1-phenacylpyridin-1-ium-4-yl)dodecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 1-(1-phenacylpyridin-1-ium-4-yl)dodecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is CCCCCCCCCCCC(=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 1-(1-phenacylpyridin-1-ium-4-yl)dodecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is HGOSDADRUCKSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C25H34NO2/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;1-2-3-4-5-6-7-8-9-13-16-24(27)23-17-19-26(20-18-23)21-25(28)22-14-11-10-12-15-22/h1-12H;10-12,14-15,17-20H,2-9,13,16,21H2,1H3/q-1;+1.
What are the key properties of 1-(1-phenacylpyridin-1-ium-4-yl)dodecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
1-(1-phenacylpyridin-1-ium-4-yl)dodecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1243.76 g/mol, XLogP of 17.17, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenacylpyridin-1-ium-4-yl)dodecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139730933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).