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

C60H54BF24NO — CID 139731322

IUPAC1-(1-benzylpyridin-1-ium-4-yl)hexadecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCCCCCCCCCCCCCCCC(=O)c1cc[n+](Cc2ccccc2)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.C28H42NO/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;1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-28(30)27-21-23-29(24-22-27)25-26-18-15-14-16-19-26/h1-12H;14-16,18-19,21-24H,2-13,17,20,25H2,1H3/q-1;+1
InChIKeyWAWWPQWBUIEBNR-UHFFFAOYSA-N
MW1271.86 g/mol
LogP18.90
Rot. Bonds21

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

1-(1-benzylpyridin-1-ium-4-yl)hexadecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139731322) has the molecular formula C60H54BF24NO and a molecular weight of 1271.86 g/mol. Its IUPAC name is 1-(1-benzylpyridin-1-ium-4-yl)hexadecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name1-(1-benzylpyridin-1-ium-4-yl)hexadecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139731322
Molecular FormulaC60H54BF24NO
Molecular Weight1271.86 g/mol
Exact Mass1271.39
IUPAC Name1-(1-benzylpyridin-1-ium-4-yl)hexadecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCCCCCCCCCCCCCCCC(=O)c1cc[n+](Cc2ccccc2)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.C28H42NO/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;1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-28(30)27-21-23-29(24-22-27)25-26-18-15-14-16-19-26/h1-12H;14-16,18-19,21-24H,2-13,17,20,25H2,1H3/q-1;+1
InChIKeyWAWWPQWBUIEBNR-UHFFFAOYSA-N
XLogP18.90
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001271.86
LogP ≤ 518.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(4-phenyl-3-pyridinyl)methyl]benzamide
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CID 9993626
[1-[2-(Dimethylamino)ethyl]pyridin-1-ium-4-yl]-phenylmethanone
CID 834039
Phenyl-(3-pyridin-3-ylphenyl)methanone
CID 10061109
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CID 10736817
(E)-3-(dimethylamino)-2-(4-fluorophenyl)-1-pyridin-4-ylprop-2-en-1-one
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CID 164595791

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpyridin-1-ium-4-yl)hexadecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 1-(1-benzylpyridin-1-ium-4-yl)hexadecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139731322) is 1-(1-benzylpyridin-1-ium-4-yl)hexadecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 1-(1-benzylpyridin-1-ium-4-yl)hexadecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 1-(1-benzylpyridin-1-ium-4-yl)hexadecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is CCCCCCCCCCCCCCCC(=O)c1cc[n+](Cc2ccccc2)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-benzylpyridin-1-ium-4-yl)hexadecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is WAWWPQWBUIEBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C28H42NO/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;1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-28(30)27-21-23-29(24-22-27)25-26-18-15-14-16-19-26/h1-12H;14-16,18-19,21-24H,2-13,17,20,25H2,1H3/q-1;+1.
What are the key properties of 1-(1-benzylpyridin-1-ium-4-yl)hexadecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
1-(1-benzylpyridin-1-ium-4-yl)hexadecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1271.86 g/mol, XLogP of 18.90, 21 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpyridin-1-ium-4-yl)hexadecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139731322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).