1-(4-chlorophenyl)-N-(4-methylphenyl)-4,6-diphenylpyridin-1-ium-2-carboxamide tetrafluoroborate

C31H24BClF4N2O — CID 13114910

IUPAC1-(4-chlorophenyl)-N-(4-methylphenyl)-4,6-diphenylpyridin-1-ium-2-carboxamide tetrafluoroborate
SMILESCc1ccc(NC(=O)c2cc(-c3ccccc3)cc(-c3ccccc3)[n+]2-c2ccc(Cl)cc2)cc1.F[B-](F)(F)F
InChIInChI=1S/C31H23ClN2O.BF4/c1-22-12-16-27(17-13-22)33-31(35)30-21-25(23-8-4-2-5-9-23)20-29(24-10-6-3-7-11-24)34(30)28-18-14-26(32)15-19-28;2-1(3,4)5/h2-21H,1H3;/q;-1/p+1
InChIKeyAXGRNNYKFJHRJP-UHFFFAOYSA-O
MW562.80 g/mol
LogP8.81
Rot. Bonds5

About 1-(4-chlorophenyl)-N-(4-methylphenyl)-4,6-diphenylpyridin-1-ium-2-carboxamide tetrafluoroborate

1-(4-chlorophenyl)-N-(4-methylphenyl)-4,6-diphenylpyridin-1-ium-2-carboxamide tetrafluoroborate (PubChem CID 13114910) has the molecular formula C31H24BClF4N2O and a molecular weight of 562.80 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-(4-methylphenyl)-4,6-diphenylpyridin-1-ium-2-carboxamide tetrafluoroborate.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-(4-methylphenyl)-4,6-diphenylpyridin-1-ium-2-carboxamide tetrafluoroborate
PubChem CID13114910
Molecular FormulaC31H24BClF4N2O
Molecular Weight562.80 g/mol
Exact Mass562.16
IUPAC Name1-(4-chlorophenyl)-N-(4-methylphenyl)-4,6-diphenylpyridin-1-ium-2-carboxamide tetrafluoroborate
SMILESCc1ccc(NC(=O)c2cc(-c3ccccc3)cc(-c3ccccc3)[n+]2-c2ccc(Cl)cc2)cc1.F[B-](F)(F)F
InChIInChI=1S/C31H23ClN2O.BF4/c1-22-12-16-27(17-13-22)33-31(35)30-21-25(23-8-4-2-5-9-23)20-29(24-10-6-3-7-11-24)34(30)28-18-14-26(32)15-19-28;2-1(3,4)5/h2-21H,1H3;/q;-1/p+1
InChIKeyAXGRNNYKFJHRJP-UHFFFAOYSA-O
XLogP8.81
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.80
LogP ≤ 58.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(4-chlorophenyl)-N-(4-methylphenyl)-4,6-diphenylpyridin-1-ium-2-carboxamide tetrafluoroborate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methylphenyl)-4,6-diphenylpyridin-1-ium-2-carboxylic acid
CID 3730818
2-methyl-1-(4-methylphenyl)-4,6-diphenylpyridin-1-ium perchlorate
CID 12627142
benzamide;1-chloro-4-methylbenzene;methane;N-(4-methylphenyl)benzamide
CID 158954250
2-chloro-N-(4-chlorophenyl)-5-methylbenzamide
CID 122630204
N-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]-4-phenylbenzamide
CID 4099820
N-(4-chlorophenyl)benzamide;hydrochloride
CID 139912610
3-chloro-N-(4-methylphenyl)benzamide
CID 722375
N-[4-(4-phenylphenyl)phenyl]benzamide
CID 59742294
4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoic acid
CID 3720319
4-methylbenzenesulfonate;4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol
CID 11146226
2-fluoro-N-[4-[(4-methylbenzoyl)amino]phenyl]benzamide
CID 577368
2-bromo-4-chloro-N-(4-methylphenyl)benzamide
CID 103763138

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-(4-methylphenyl)-4,6-diphenylpyridin-1-ium-2-carboxamide tetrafluoroborate?
The IUPAC name of 1-(4-chlorophenyl)-N-(4-methylphenyl)-4,6-diphenylpyridin-1-ium-2-carboxamide tetrafluoroborate (CID 13114910) is 1-(4-chlorophenyl)-N-(4-methylphenyl)-4,6-diphenylpyridin-1-ium-2-carboxamide tetrafluoroborate.
What is the SMILES notation for 1-(4-chlorophenyl)-N-(4-methylphenyl)-4,6-diphenylpyridin-1-ium-2-carboxamide tetrafluoroborate?
The canonical SMILES for 1-(4-chlorophenyl)-N-(4-methylphenyl)-4,6-diphenylpyridin-1-ium-2-carboxamide tetrafluoroborate is Cc1ccc(NC(=O)c2cc(-c3ccccc3)cc(-c3ccccc3)[n+]2-c2ccc(Cl)cc2)cc1.F[B-](F)(F)F.
What is the InChIKey of 1-(4-chlorophenyl)-N-(4-methylphenyl)-4,6-diphenylpyridin-1-ium-2-carboxamide tetrafluoroborate?
The InChIKey is AXGRNNYKFJHRJP-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H23ClN2O.BF4/c1-22-12-16-27(17-13-22)33-31(35)30-21-25(23-8-4-2-5-9-23)20-29(24-10-6-3-7-11-24)34(30)28-18-14-26(32)15-19-28;2-1(3,4)5/h2-21H,1H3;/q;-1/p+1.
What are the key properties of 1-(4-chlorophenyl)-N-(4-methylphenyl)-4,6-diphenylpyridin-1-ium-2-carboxamide tetrafluoroborate?
1-(4-chlorophenyl)-N-(4-methylphenyl)-4,6-diphenylpyridin-1-ium-2-carboxamide tetrafluoroborate has a molecular weight of 562.80 g/mol, XLogP of 8.81, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-(4-methylphenyl)-4,6-diphenylpyridin-1-ium-2-carboxamide tetrafluoroborate is sourced from PubChem (CID 13114910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).