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

C50H34BF24NO — CID 139732219

IUPAC1-(1-benzylpyridin-1-ium-4-yl)hexan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCCCCCC(=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.C18H22NO/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;1-2-3-5-10-18(20)17-11-13-19(14-12-17)15-16-8-6-4-7-9-16/h1-12H;4,6-9,11-14H,2-3,5,10,15H2,1H3/q-1;+1
InChIKeyWNTTZSJOSBBINE-UHFFFAOYSA-N
MW1131.59 g/mol
LogP15.00
Rot. Bonds11

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

1-(1-benzylpyridin-1-ium-4-yl)hexan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139732219) has the molecular formula C50H34BF24NO and a molecular weight of 1131.59 g/mol. Its IUPAC name is 1-(1-benzylpyridin-1-ium-4-yl)hexan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name1-(1-benzylpyridin-1-ium-4-yl)hexan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139732219
Molecular FormulaC50H34BF24NO
Molecular Weight1131.59 g/mol
Exact Mass1131.24
IUPAC Name1-(1-benzylpyridin-1-ium-4-yl)hexan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCCCCCC(=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.C18H22NO/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;1-2-3-5-10-18(20)17-11-13-19(14-12-17)15-16-8-6-4-7-9-16/h1-12H;4,6-9,11-14H,2-3,5,10,15H2,1H3/q-1;+1
InChIKeyWNTTZSJOSBBINE-UHFFFAOYSA-N
XLogP15.00
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001131.59
LogP ≤ 515.00
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

N-(3,5-bis(trifluoromethyl)benzyl)-N-methyl-3-o-tolylisonicotinamide
CID 9846661
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
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(4-phenyl-3-pyridinyl)methyl]pyridine-4-carboxamide
CID 73353942
(E)-3-pyridin-4-yl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 9993626
Phenyl-(3-pyridin-3-ylphenyl)methanone
CID 10061109
Piperidinium europium benzoyl trifluoroacetonate
CID 11979537
Phenyl-[2-pyridin-2-yl-3-(trifluoromethyl)phenyl]methanone
CID 135027797
6,6,6-Trifluoro-1-phenyl-4-pyridin-4-ylhexan-1-one
CID 164670139
2-(4-Benzylpyridin-1-ium-1-yl)-1-(4-methylphenyl)ethanone
CID 2313021
2-(2-Fluoropyridin-4-yl)-1-[3-(trifluoromethyl)phenyl]ethanone
CID 11977140
(E)-3-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 17398327

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpyridin-1-ium-4-yl)hexan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 1-(1-benzylpyridin-1-ium-4-yl)hexan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139732219) is 1-(1-benzylpyridin-1-ium-4-yl)hexan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 1-(1-benzylpyridin-1-ium-4-yl)hexan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 1-(1-benzylpyridin-1-ium-4-yl)hexan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is CCCCCC(=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)hexan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is WNTTZSJOSBBINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C18H22NO/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;1-2-3-5-10-18(20)17-11-13-19(14-12-17)15-16-8-6-4-7-9-16/h1-12H;4,6-9,11-14H,2-3,5,10,15H2,1H3/q-1;+1.
What are the key properties of 1-(1-benzylpyridin-1-ium-4-yl)hexan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
1-(1-benzylpyridin-1-ium-4-yl)hexan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1131.59 g/mol, XLogP of 15.00, 11 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)hexan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139732219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).