4,6-diphenylpyrylium-2-carboxylic acid

C18H13O3+ — CID 3314101

IUPAC4,6-diphenylpyrylium-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccccc2)cc(-c2ccccc2)[o+]1
InChIInChI=1S/C18H12O3/c19-18(20)17-12-15(13-7-3-1-4-8-13)11-16(21-17)14-9-5-2-6-10-14/h1-12H/p+1
InChIKeyPUOZCGQNDFTUBE-UHFFFAOYSA-O
MW277.30 g/mol
LogP4.59
Rot. Bonds3

About 4,6-diphenylpyrylium-2-carboxylic acid

4,6-diphenylpyrylium-2-carboxylic acid (PubChem CID 3314101) has the molecular formula C18H13O3+ and a molecular weight of 277.30 g/mol. Its IUPAC name is 4,6-diphenylpyrylium-2-carboxylic acid.

Molecular Properties

Compound Name4,6-diphenylpyrylium-2-carboxylic acid
PubChem CID3314101
Molecular FormulaC18H13O3+
Molecular Weight277.30 g/mol
Exact Mass277.09
IUPAC Name4,6-diphenylpyrylium-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccccc2)cc(-c2ccccc2)[o+]1
InChIInChI=1S/C18H12O3/c19-18(20)17-12-15(13-7-3-1-4-8-13)11-16(21-17)14-9-5-2-6-10-14/h1-12H/p+1
InChIKeyPUOZCGQNDFTUBE-UHFFFAOYSA-O
XLogP4.59
TPSA48.60 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-diphenylpyrylium-2-carboxylic acid?
The IUPAC name of 4,6-diphenylpyrylium-2-carboxylic acid (CID 3314101) is 4,6-diphenylpyrylium-2-carboxylic acid.
What is the SMILES notation for 4,6-diphenylpyrylium-2-carboxylic acid?
The canonical SMILES for 4,6-diphenylpyrylium-2-carboxylic acid is O=C(O)c1cc(-c2ccccc2)cc(-c2ccccc2)[o+]1.
What is the InChIKey of 4,6-diphenylpyrylium-2-carboxylic acid?
The InChIKey is PUOZCGQNDFTUBE-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H12O3/c19-18(20)17-12-15(13-7-3-1-4-8-13)11-16(21-17)14-9-5-2-6-10-14/h1-12H/p+1.
What are the key properties of 4,6-diphenylpyrylium-2-carboxylic acid?
4,6-diphenylpyrylium-2-carboxylic acid has a molecular weight of 277.30 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diphenylpyrylium-2-carboxylic acid is sourced from PubChem (CID 3314101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).