[4-(2,6-diphenylpyrylium-4-yl)phenyl] acetate perchlorate

C25H19ClO7 — CID 13402286

IUPAC[4-(2,6-diphenylpyrylium-4-yl)phenyl] acetate perchlorate
SMILESCC(=O)Oc1ccc(-c2cc(-c3ccccc3)[o+]c(-c3ccccc3)c2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C25H19O3.ClHO4/c1-18(26)27-23-14-12-19(13-15-23)22-16-24(20-8-4-2-5-9-20)28-25(17-22)21-10-6-3-7-11-21;2-1(3,4)5/h2-17H,1H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyQNEMJNIGIHMBGC-UHFFFAOYSA-M
MW466.87 g/mol
LogP1.73
Rot. Bonds4

About [4-(2,6-diphenylpyrylium-4-yl)phenyl] acetate perchlorate

[4-(2,6-diphenylpyrylium-4-yl)phenyl] acetate perchlorate (PubChem CID 13402286) has the molecular formula C25H19ClO7 and a molecular weight of 466.87 g/mol. Its IUPAC name is [4-(2,6-diphenylpyrylium-4-yl)phenyl] acetate perchlorate.

Molecular Properties

Compound Name[4-(2,6-diphenylpyrylium-4-yl)phenyl] acetate perchlorate
PubChem CID13402286
Molecular FormulaC25H19ClO7
Molecular Weight466.87 g/mol
Exact Mass466.08
IUPAC Name[4-(2,6-diphenylpyrylium-4-yl)phenyl] acetate perchlorate
SMILESCC(=O)Oc1ccc(-c2cc(-c3ccccc3)[o+]c(-c3ccccc3)c2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C25H19O3.ClHO4/c1-18(26)27-23-14-12-19(13-15-23)22-16-24(20-8-4-2-5-9-20)28-25(17-22)21-10-6-3-7-11-21;2-1(3,4)5/h2-17H,1H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyQNEMJNIGIHMBGC-UHFFFAOYSA-M
XLogP1.73
TPSA129.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.87
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,6-bis(4-methoxyphenyl)-4-phenylpyrylium perchlorate
CID 2884638
2-(4-methylphenyl)-4,6-diphenylpyrylium perchlorate
CID 12627136
2,6-bis(4-methoxyphenyl)-4-phenylpyrylium;trifluoromethanesulfonate
CID 44888171
[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl] acetate
CID 163460715
(2,4-diphenylphenyl) acetate
CID 57057849
phenoxybenzene;phenyl acetate
CID 159251324
phenyl acetate;hydroiodide
CID 172788123
[4-(3-aminophenyl)phenyl] acetate
CID 68785053
2,4-bis(4-methoxyphenyl)-6-methylpyrylium perchlorate
CID 12779622
methyl 4,6-diphenylpyrylium-2-carboxylate
CID 3838669
sodium;hydride;phenyl acetate
CID 159991718
lithium;hydride;phenyl acetate
CID 173276859

Frequently Asked Questions

What is the IUPAC name of [4-(2,6-diphenylpyrylium-4-yl)phenyl] acetate perchlorate?
The IUPAC name of [4-(2,6-diphenylpyrylium-4-yl)phenyl] acetate perchlorate (CID 13402286) is [4-(2,6-diphenylpyrylium-4-yl)phenyl] acetate perchlorate.
What is the SMILES notation for [4-(2,6-diphenylpyrylium-4-yl)phenyl] acetate perchlorate?
The canonical SMILES for [4-(2,6-diphenylpyrylium-4-yl)phenyl] acetate perchlorate is CC(=O)Oc1ccc(-c2cc(-c3ccccc3)[o+]c(-c3ccccc3)c2)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of [4-(2,6-diphenylpyrylium-4-yl)phenyl] acetate perchlorate?
The InChIKey is QNEMJNIGIHMBGC-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H19O3.ClHO4/c1-18(26)27-23-14-12-19(13-15-23)22-16-24(20-8-4-2-5-9-20)28-25(17-22)21-10-6-3-7-11-21;2-1(3,4)5/h2-17H,1H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of [4-(2,6-diphenylpyrylium-4-yl)phenyl] acetate perchlorate?
[4-(2,6-diphenylpyrylium-4-yl)phenyl] acetate perchlorate has a molecular weight of 466.87 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,6-diphenylpyrylium-4-yl)phenyl] acetate perchlorate is sourced from PubChem (CID 13402286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).