ethyl 4,6-diphenyl-1-propan-2-ylpyridin-1-ium-2-carboxylate tetrafluoroborate

C23H24BF4NO2 — CID 12864297

IUPACethyl 4,6-diphenyl-1-propan-2-ylpyridin-1-ium-2-carboxylate tetrafluoroborate
SMILESCCOC(=O)c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1C(C)C.F[B-](F)(F)F
InChIInChI=1S/C23H24NO2.BF4/c1-4-26-23(25)22-16-20(18-11-7-5-8-12-18)15-21(24(22)17(2)3)19-13-9-6-10-14-19;2-1(3,4)5/h5-17H,4H2,1-3H3;/q+1;-1
InChIKeyPYSSNRMJUHJOJC-UHFFFAOYSA-N
MW433.25 g/mol
LogP6.37
Rot. Bonds5

About ethyl 4,6-diphenyl-1-propan-2-ylpyridin-1-ium-2-carboxylate tetrafluoroborate

ethyl 4,6-diphenyl-1-propan-2-ylpyridin-1-ium-2-carboxylate tetrafluoroborate (PubChem CID 12864297) has the molecular formula C23H24BF4NO2 and a molecular weight of 433.25 g/mol. Its IUPAC name is ethyl 4,6-diphenyl-1-propan-2-ylpyridin-1-ium-2-carboxylate tetrafluoroborate.

Molecular Properties

Compound Nameethyl 4,6-diphenyl-1-propan-2-ylpyridin-1-ium-2-carboxylate tetrafluoroborate
PubChem CID12864297
Molecular FormulaC23H24BF4NO2
Molecular Weight433.25 g/mol
Exact Mass433.18
IUPAC Nameethyl 4,6-diphenyl-1-propan-2-ylpyridin-1-ium-2-carboxylate tetrafluoroborate
SMILESCCOC(=O)c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1C(C)C.F[B-](F)(F)F
InChIInChI=1S/C23H24NO2.BF4/c1-4-26-23(25)22-16-20(18-11-7-5-8-12-18)15-21(24(22)17(2)3)19-13-9-6-10-14-19;2-1(3,4)5/h5-17H,4H2,1-3H3;/q+1;-1
InChIKeyPYSSNRMJUHJOJC-UHFFFAOYSA-N
XLogP6.37
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.25
LogP ≤ 56.37
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

ethyl 4,6-diphenyl-1-prop-2-enylpyridin-1-ium-2-carboxylate
CID 3801063
methyl 2-(2,4,6-triphenylpyridin-1-ium-1-yl)propanoate tetrafluoroborate
CID 12035326
ethyl 1-(1,3-benzothiazol-2-yl)-4,6-diphenylpyridin-1-ium-2-carboxylate tetrafluoroborate
CID 13114953
ethyl 4-(4-methylphenyl)-1-(6-methyl-2-pyridinyl)-6-phenylpyridin-1-ium-2-carboxylate
CID 3791993
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 4-azulen-2-ylbenzoate
CID 122206706
N-ethyl-2,4,6-triphenylpyridin-1-ium-1-amine tetrafluoroborate
CID 15580043
ethyl 2-acetyl-3-methyl-5-phenylbenzoate
CID 122378323
ethyl 2-fluoro-2-(4-phenylphenyl)acetate
CID 21405824
ethyl 4-oxo-6-phenyl-1H-pyridine-3-carboxylate
CID 10332014
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate
CID 67172925
2-azulen-1-yl-4,6-diphenyl-1-propan-2-ylpyridin-1-ium
CID 102393069

Frequently Asked Questions

What is the IUPAC name of ethyl 4,6-diphenyl-1-propan-2-ylpyridin-1-ium-2-carboxylate tetrafluoroborate?
The IUPAC name of ethyl 4,6-diphenyl-1-propan-2-ylpyridin-1-ium-2-carboxylate tetrafluoroborate (CID 12864297) is ethyl 4,6-diphenyl-1-propan-2-ylpyridin-1-ium-2-carboxylate tetrafluoroborate.
What is the SMILES notation for ethyl 4,6-diphenyl-1-propan-2-ylpyridin-1-ium-2-carboxylate tetrafluoroborate?
The canonical SMILES for ethyl 4,6-diphenyl-1-propan-2-ylpyridin-1-ium-2-carboxylate tetrafluoroborate is CCOC(=O)c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1C(C)C.F[B-](F)(F)F.
What is the InChIKey of ethyl 4,6-diphenyl-1-propan-2-ylpyridin-1-ium-2-carboxylate tetrafluoroborate?
The InChIKey is PYSSNRMJUHJOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24NO2.BF4/c1-4-26-23(25)22-16-20(18-11-7-5-8-12-18)15-21(24(22)17(2)3)19-13-9-6-10-14-19;2-1(3,4)5/h5-17H,4H2,1-3H3;/q+1;-1.
What are the key properties of ethyl 4,6-diphenyl-1-propan-2-ylpyridin-1-ium-2-carboxylate tetrafluoroborate?
ethyl 4,6-diphenyl-1-propan-2-ylpyridin-1-ium-2-carboxylate tetrafluoroborate has a molecular weight of 433.25 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,6-diphenyl-1-propan-2-ylpyridin-1-ium-2-carboxylate tetrafluoroborate is sourced from PubChem (CID 12864297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).