methyl 2-(2,4,6-triphenylpyridin-1-ium-1-yl)propanoate tetrafluoroborate

C27H24BF4NO2 — CID 12035326

IUPACmethyl 2-(2,4,6-triphenylpyridin-1-ium-1-yl)propanoate tetrafluoroborate
SMILESCOC(=O)C(C)[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C27H24NO2.BF4/c1-20(27(29)30-2)28-25(22-14-8-4-9-15-22)18-24(21-12-6-3-7-13-21)19-26(28)23-16-10-5-11-17-23;2-1(3,4)5/h3-20H,1-2H3;/q+1;-1
InChIKeyPRWWWVVJHOVJBG-UHFFFAOYSA-N
MW481.30 g/mol
LogP7.01
Rot. Bonds5

About methyl 2-(2,4,6-triphenylpyridin-1-ium-1-yl)propanoate tetrafluoroborate

methyl 2-(2,4,6-triphenylpyridin-1-ium-1-yl)propanoate tetrafluoroborate (PubChem CID 12035326) has the molecular formula C27H24BF4NO2 and a molecular weight of 481.30 g/mol. Its IUPAC name is methyl 2-(2,4,6-triphenylpyridin-1-ium-1-yl)propanoate tetrafluoroborate.

Molecular Properties

Compound Namemethyl 2-(2,4,6-triphenylpyridin-1-ium-1-yl)propanoate tetrafluoroborate
PubChem CID12035326
Molecular FormulaC27H24BF4NO2
Molecular Weight481.30 g/mol
Exact Mass481.18
IUPAC Namemethyl 2-(2,4,6-triphenylpyridin-1-ium-1-yl)propanoate tetrafluoroborate
SMILESCOC(=O)C(C)[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C27H24NO2.BF4/c1-20(27(29)30-2)28-25(22-14-8-4-9-15-22)18-24(21-12-6-3-7-13-21)19-26(28)23-16-10-5-11-17-23;2-1(3,4)5/h3-20H,1-2H3;/q+1;-1
InChIKeyPRWWWVVJHOVJBG-UHFFFAOYSA-N
XLogP7.01
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.30
LogP ≤ 57.01
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-(1-chloro-1-phenylpropan-2-yl)-2,4,6-triphenylpyridin-1-ium tetrafluoroborate
CID 13400524
N-ethyl-2,4,6-triphenylpyridin-1-ium-1-amine tetrafluoroborate
CID 15580043
methyl 3-methyl-2-(4-phenylphenyl)butanoate
CID 65454371
methyl (2R)-2-(4-phenylphenoxy)propanoate
CID 7085245
methyl (2R)-2-hydroxy-2-(4-phenylphenyl)acetate
CID 54430210
2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl acetate
CID 3657877
methyl (2R)-2-amino-2-(3-phenylphenyl)acetate;hydrochloride
CID 171234245
2-azulen-1-yl-4,6-diphenyl-1-propan-2-ylpyridin-1-ium
CID 102393069
2,4,6-triphenyl-N-prop-2-enylpyridin-1-ium-1-amine tetrafluoroborate
CID 15580033
methyl 2-chloro-2-(4-phenylphenyl)acetate
CID 55048098
2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethanol tetrafluoroborate
CID 11070211
dimethyl 2-(4-phenylbenzoyl)propanedioate
CID 10852564

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,4,6-triphenylpyridin-1-ium-1-yl)propanoate tetrafluoroborate?
The IUPAC name of methyl 2-(2,4,6-triphenylpyridin-1-ium-1-yl)propanoate tetrafluoroborate (CID 12035326) is methyl 2-(2,4,6-triphenylpyridin-1-ium-1-yl)propanoate tetrafluoroborate.
What is the SMILES notation for methyl 2-(2,4,6-triphenylpyridin-1-ium-1-yl)propanoate tetrafluoroborate?
The canonical SMILES for methyl 2-(2,4,6-triphenylpyridin-1-ium-1-yl)propanoate tetrafluoroborate is COC(=O)C(C)[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1.F[B-](F)(F)F.
What is the InChIKey of methyl 2-(2,4,6-triphenylpyridin-1-ium-1-yl)propanoate tetrafluoroborate?
The InChIKey is PRWWWVVJHOVJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24NO2.BF4/c1-20(27(29)30-2)28-25(22-14-8-4-9-15-22)18-24(21-12-6-3-7-13-21)19-26(28)23-16-10-5-11-17-23;2-1(3,4)5/h3-20H,1-2H3;/q+1;-1.
What are the key properties of methyl 2-(2,4,6-triphenylpyridin-1-ium-1-yl)propanoate tetrafluoroborate?
methyl 2-(2,4,6-triphenylpyridin-1-ium-1-yl)propanoate tetrafluoroborate has a molecular weight of 481.30 g/mol, XLogP of 7.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,4,6-triphenylpyridin-1-ium-1-yl)propanoate tetrafluoroborate is sourced from PubChem (CID 12035326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).