1-[(4-chlorophenyl)methyl]-2,6-diethyl-4-phenylpyridin-1-ium tetrafluoroborate

C22H23BClF4N — CID 2779794

IUPAC1-[(4-chlorophenyl)methyl]-2,6-diethyl-4-phenylpyridin-1-ium tetrafluoroborate
SMILESCCc1cc(-c2ccccc2)cc(CC)[n+]1Cc1ccc(Cl)cc1.F[B-](F)(F)F
InChIInChI=1S/C22H23ClN.BF4/c1-3-21-14-19(18-8-6-5-7-9-18)15-22(4-2)24(21)16-17-10-12-20(23)13-11-17;2-1(3,4)5/h5-15H,3-4,16H2,1-2H3;/q+1;-1
InChIKeyDJPVYRNYTSTNFD-UHFFFAOYSA-N
MW423.69 g/mol
LogP6.77
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-2,6-diethyl-4-phenylpyridin-1-ium tetrafluoroborate

1-[(4-chlorophenyl)methyl]-2,6-diethyl-4-phenylpyridin-1-ium tetrafluoroborate (PubChem CID 2779794) has the molecular formula C22H23BClF4N and a molecular weight of 423.69 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-2,6-diethyl-4-phenylpyridin-1-ium tetrafluoroborate.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-2,6-diethyl-4-phenylpyridin-1-ium tetrafluoroborate
PubChem CID2779794
Molecular FormulaC22H23BClF4N
Molecular Weight423.69 g/mol
Exact Mass423.15
IUPAC Name1-[(4-chlorophenyl)methyl]-2,6-diethyl-4-phenylpyridin-1-ium tetrafluoroborate
SMILESCCc1cc(-c2ccccc2)cc(CC)[n+]1Cc1ccc(Cl)cc1.F[B-](F)(F)F
InChIInChI=1S/C22H23ClN.BF4/c1-3-21-14-19(18-8-6-5-7-9-18)15-22(4-2)24(21)16-17-10-12-20(23)13-11-17;2-1(3,4)5/h5-15H,3-4,16H2,1-2H3;/q+1;-1
InChIKeyDJPVYRNYTSTNFD-UHFFFAOYSA-N
XLogP6.77
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.69
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-2,6-diethyl-4-phenylpyridin-1-ium tetrafluoroborate?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-2,6-diethyl-4-phenylpyridin-1-ium tetrafluoroborate (CID 2779794) is 1-[(4-chlorophenyl)methyl]-2,6-diethyl-4-phenylpyridin-1-ium tetrafluoroborate.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-2,6-diethyl-4-phenylpyridin-1-ium tetrafluoroborate?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-2,6-diethyl-4-phenylpyridin-1-ium tetrafluoroborate is CCc1cc(-c2ccccc2)cc(CC)[n+]1Cc1ccc(Cl)cc1.F[B-](F)(F)F.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-2,6-diethyl-4-phenylpyridin-1-ium tetrafluoroborate?
The InChIKey is DJPVYRNYTSTNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN.BF4/c1-3-21-14-19(18-8-6-5-7-9-18)15-22(4-2)24(21)16-17-10-12-20(23)13-11-17;2-1(3,4)5/h5-15H,3-4,16H2,1-2H3;/q+1;-1.
What are the key properties of 1-[(4-chlorophenyl)methyl]-2,6-diethyl-4-phenylpyridin-1-ium tetrafluoroborate?
1-[(4-chlorophenyl)methyl]-2,6-diethyl-4-phenylpyridin-1-ium tetrafluoroborate has a molecular weight of 423.69 g/mol, XLogP of 6.77, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-2,6-diethyl-4-phenylpyridin-1-ium tetrafluoroborate is sourced from PubChem (CID 2779794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).