methyl 3-(pyridin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C46H26BF24NO2 — CID 139732358

IUPACmethyl 3-(pyridin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCOC(=O)c1cccc(C[n+]2ccccc2)c1.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.C14H14NO2/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;1-17-14(16)13-7-5-6-12(10-13)11-15-8-3-2-4-9-15/h1-12H;2-10H,11H2,1H3/q-1;+1
InChIKeyWIXMNNXLWOTRBI-UHFFFAOYSA-N
MW1091.48 g/mol
LogP13.02
Rot. Bonds7

About methyl 3-(pyridin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

methyl 3-(pyridin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139732358) has the molecular formula C46H26BF24NO2 and a molecular weight of 1091.48 g/mol. Its IUPAC name is methyl 3-(pyridin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Namemethyl 3-(pyridin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139732358
Molecular FormulaC46H26BF24NO2
Molecular Weight1091.48 g/mol
Exact Mass1091.17
IUPAC Namemethyl 3-(pyridin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCOC(=O)c1cccc(C[n+]2ccccc2)c1.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.C14H14NO2/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;1-17-14(16)13-7-5-6-12(10-13)11-15-8-3-2-4-9-15/h1-12H;2-10H,11H2,1H3/q-1;+1
InChIKeyWIXMNNXLWOTRBI-UHFFFAOYSA-N
XLogP13.02
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001091.48
LogP ≤ 513.02
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

Methyl 4-(2-methyl-4-pyridin-3-ylphenyl)benzoate
CID 44533186
Methyl 3-{[methyl(1-pyridin-2-ylethyl)amino]methyl}benzoate
CID 56713563
Ethyl 3-[[5-(trifluoromethyl)pyridin-2-yl]methyl]benzoate
CID 134833479
[3-[(3S)-3-fluorobutyl]phenyl]methyl 6-fluoropyridine-3-carboxylate
CID 162416794
Methyl 3-[[benzyl-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]methyl]benzoate
CID 45951310
methyl 3-[[[(2S)-3-methylbutan-2-yl]-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]methyl]benzoate
CID 93117313
Methyl 4-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 86164521
1-(1-Methylpyridin-1-ium-3-yl)ethyl 3,5-bis(trifluoromethyl)benzoate iodide
CID 134094749
Methyl 2-[3-[2-(trifluoromethyl)phenyl]phenyl]pyridine-4-carboxylate
CID 11164163
Methyl 2-[3-[2-(trifluoromethyl)phenyl]phenyl]pyridine-3-carboxylate
CID 11485101
Methyl 4-fluoro-3-pyridin-3-ylbenzoate
CID 18005090
Iodomethane;pyridin-3-ylmethyl 3-(trifluoromethyl)benzoate
CID 20377910

Frequently Asked Questions

What is the IUPAC name of methyl 3-(pyridin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of methyl 3-(pyridin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139732358) is methyl 3-(pyridin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for methyl 3-(pyridin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for methyl 3-(pyridin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is COC(=O)c1cccc(C[n+]2ccccc2)c1.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 methyl 3-(pyridin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is WIXMNNXLWOTRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C14H14NO2/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;1-17-14(16)13-7-5-6-12(10-13)11-15-8-3-2-4-9-15/h1-12H;2-10H,11H2,1H3/q-1;+1.
What are the key properties of methyl 3-(pyridin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
methyl 3-(pyridin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1091.48 g/mol, XLogP of 13.02, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(pyridin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139732358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).