4-(4-methylphenyl)-2,6-diphenylpyrylium tetrafluoroborate

C24H19BF4O — CID 12846137

IUPAC4-(4-methylphenyl)-2,6-diphenylpyrylium tetrafluoroborate
SMILESCc1ccc(-c2cc(-c3ccccc3)[o+]c(-c3ccccc3)c2)cc1.F[B-](F)(F)F
InChIInChI=1S/C24H19O.BF4/c1-18-12-14-19(15-13-18)22-16-23(20-8-4-2-5-9-20)25-24(17-22)21-10-6-3-7-11-21;2-1(3,4)5/h2-17H,1H3;/q+1;-1
InChIKeyVDNHHTBRGIJSTG-UHFFFAOYSA-N
MW410.22 g/mol
LogP8.17
Rot. Bonds3

About 4-(4-methylphenyl)-2,6-diphenylpyrylium tetrafluoroborate

4-(4-methylphenyl)-2,6-diphenylpyrylium tetrafluoroborate (PubChem CID 12846137) has the molecular formula C24H19BF4O and a molecular weight of 410.22 g/mol. Its IUPAC name is 4-(4-methylphenyl)-2,6-diphenylpyrylium tetrafluoroborate.

Molecular Properties

Compound Name4-(4-methylphenyl)-2,6-diphenylpyrylium tetrafluoroborate
PubChem CID12846137
Molecular FormulaC24H19BF4O
Molecular Weight410.22 g/mol
Exact Mass410.15
IUPAC Name4-(4-methylphenyl)-2,6-diphenylpyrylium tetrafluoroborate
SMILESCc1ccc(-c2cc(-c3ccccc3)[o+]c(-c3ccccc3)c2)cc1.F[B-](F)(F)F
InChIInChI=1S/C24H19O.BF4/c1-18-12-14-19(15-13-18)22-16-23(20-8-4-2-5-9-20)25-24(17-22)21-10-6-3-7-11-21;2-1(3,4)5/h2-17H,1H3;/q+1;-1
InChIKeyVDNHHTBRGIJSTG-UHFFFAOYSA-N
XLogP8.17
TPSA11.30 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.22
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-2,6-diphenylpyrylium tetrafluoroborate?
The IUPAC name of 4-(4-methylphenyl)-2,6-diphenylpyrylium tetrafluoroborate (CID 12846137) is 4-(4-methylphenyl)-2,6-diphenylpyrylium tetrafluoroborate.
What is the SMILES notation for 4-(4-methylphenyl)-2,6-diphenylpyrylium tetrafluoroborate?
The canonical SMILES for 4-(4-methylphenyl)-2,6-diphenylpyrylium tetrafluoroborate is Cc1ccc(-c2cc(-c3ccccc3)[o+]c(-c3ccccc3)c2)cc1.F[B-](F)(F)F.
What is the InChIKey of 4-(4-methylphenyl)-2,6-diphenylpyrylium tetrafluoroborate?
The InChIKey is VDNHHTBRGIJSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19O.BF4/c1-18-12-14-19(15-13-18)22-16-23(20-8-4-2-5-9-20)25-24(17-22)21-10-6-3-7-11-21;2-1(3,4)5/h2-17H,1H3;/q+1;-1.
What are the key properties of 4-(4-methylphenyl)-2,6-diphenylpyrylium tetrafluoroborate?
4-(4-methylphenyl)-2,6-diphenylpyrylium tetrafluoroborate has a molecular weight of 410.22 g/mol, XLogP of 8.17, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-2,6-diphenylpyrylium tetrafluoroborate is sourced from PubChem (CID 12846137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).