fluoromethyl 1-benzylpyridin-1-ium-4-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C46H25BF25NO2 — CID 139732059

IUPACfluoromethyl 1-benzylpyridin-1-ium-4-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESFC(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.O=C(OCF)c1cc[n+](Cc2ccccc2)cc1
InChIInChI=1S/C32H12BF24.C14H13FNO2/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;15-11-18-14(17)13-6-8-16(9-7-13)10-12-4-2-1-3-5-12/h1-12H;1-9H,10-11H2/q-1;+1
InChIKeyCXQVIONUCOQTSO-UHFFFAOYSA-N
MW1109.47 g/mol
LogP13.32
Rot. Bonds8

About fluoromethyl 1-benzylpyridin-1-ium-4-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

fluoromethyl 1-benzylpyridin-1-ium-4-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139732059) has the molecular formula C46H25BF25NO2 and a molecular weight of 1109.47 g/mol. Its IUPAC name is fluoromethyl 1-benzylpyridin-1-ium-4-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Namefluoromethyl 1-benzylpyridin-1-ium-4-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139732059
Molecular FormulaC46H25BF25NO2
Molecular Weight1109.47 g/mol
Exact Mass1109.16
IUPAC Namefluoromethyl 1-benzylpyridin-1-ium-4-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESFC(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.O=C(OCF)c1cc[n+](Cc2ccccc2)cc1
InChIInChI=1S/C32H12BF24.C14H13FNO2/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;15-11-18-14(17)13-6-8-16(9-7-13)10-12-4-2-1-3-5-12/h1-12H;1-9H,10-11H2/q-1;+1
InChIKeyCXQVIONUCOQTSO-UHFFFAOYSA-N
XLogP13.32
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001109.47
LogP ≤ 513.32
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

1-benzyl-4-fluoropyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732501
1-benzyl-4-(4-bromophenyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731637
tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium
CID 139732167
1-phenacylpyridin-1-ium-4-carboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732053
2-(4-benzoylpyridin-1-ium-1-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732529
2-(4-hydroxypyridin-1-ium-1-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731549
[3,5-bis(trifluoromethyl)phenyl]methyl benzoate
CID 529787
propyl 4-(2-pyridin-1-ium-1-ylacetyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731478
1-benzylpyrazin-1-ium-2,3-dicarboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139737134
4-(4-benzylpyrazin-4-ium-2-yl)oxyphenol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139736003
octyl 4-benzylpyrazin-4-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139737937
tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;trifluoromethyl 1-benzylpyridin-1-ium-4-carboxylate
CID 139732267

Frequently Asked Questions

What is the IUPAC name of fluoromethyl 1-benzylpyridin-1-ium-4-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of fluoromethyl 1-benzylpyridin-1-ium-4-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139732059) is fluoromethyl 1-benzylpyridin-1-ium-4-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for fluoromethyl 1-benzylpyridin-1-ium-4-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for fluoromethyl 1-benzylpyridin-1-ium-4-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is 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.O=C(OCF)c1cc[n+](Cc2ccccc2)cc1.
What is the InChIKey of fluoromethyl 1-benzylpyridin-1-ium-4-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is CXQVIONUCOQTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C14H13FNO2/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;15-11-18-14(17)13-6-8-16(9-7-13)10-12-4-2-1-3-5-12/h1-12H;1-9H,10-11H2/q-1;+1.
What are the key properties of fluoromethyl 1-benzylpyridin-1-ium-4-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
fluoromethyl 1-benzylpyridin-1-ium-4-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1109.47 g/mol, XLogP of 13.32, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for fluoromethyl 1-benzylpyridin-1-ium-4-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139732059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).