5-[4-(4,6-diphenylpyrylium-2-yl)phenyl]-2-phenyl-1,3-oxazole perchlorate

C32H22ClNO6 — CID 13402270

IUPAC5-[4-(4,6-diphenylpyrylium-2-yl)phenyl]-2-phenyl-1,3-oxazole perchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2cc(-c3ccccc3)[o+]c(-c3ccc(-c4cnc(-c5ccccc5)o4)cc3)c2)cc1
InChIInChI=1S/C32H22NO2.ClHO4/c1-4-10-23(11-5-1)28-20-29(24-12-6-2-7-13-24)34-30(21-28)25-16-18-26(19-17-25)31-22-33-32(35-31)27-14-8-3-9-15-27;2-1(3,4)5/h1-22H;(H,2,3,4,5)/q+1;/p-1
InChIKeyWODLHIJQXLTMRS-UHFFFAOYSA-M
MW551.98 g/mol
LogP4.13
Rot. Bonds5

About 5-[4-(4,6-diphenylpyrylium-2-yl)phenyl]-2-phenyl-1,3-oxazole perchlorate

5-[4-(4,6-diphenylpyrylium-2-yl)phenyl]-2-phenyl-1,3-oxazole perchlorate (PubChem CID 13402270) has the molecular formula C32H22ClNO6 and a molecular weight of 551.98 g/mol. Its IUPAC name is 5-[4-(4,6-diphenylpyrylium-2-yl)phenyl]-2-phenyl-1,3-oxazole perchlorate.

Molecular Properties

Compound Name5-[4-(4,6-diphenylpyrylium-2-yl)phenyl]-2-phenyl-1,3-oxazole perchlorate
PubChem CID13402270
Molecular FormulaC32H22ClNO6
Molecular Weight551.98 g/mol
Exact Mass551.11
IUPAC Name5-[4-(4,6-diphenylpyrylium-2-yl)phenyl]-2-phenyl-1,3-oxazole perchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2cc(-c3ccccc3)[o+]c(-c3ccc(-c4cnc(-c5ccccc5)o4)cc3)c2)cc1
InChIInChI=1S/C32H22NO2.ClHO4/c1-4-10-23(11-5-1)28-20-29(24-12-6-2-7-13-24)34-30(21-28)25-16-18-26(19-17-25)31-22-33-32(35-31)27-14-8-3-9-15-27;2-1(3,4)5/h1-22H;(H,2,3,4,5)/q+1;/p-1
InChIKeyWODLHIJQXLTMRS-UHFFFAOYSA-M
XLogP4.13
TPSA129.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.98
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-[4-(4,6-diphenylpyrylium-2-yl)phenyl]-2-phenyl-1,3-oxazole perchlorate?
The IUPAC name of 5-[4-(4,6-diphenylpyrylium-2-yl)phenyl]-2-phenyl-1,3-oxazole perchlorate (CID 13402270) is 5-[4-(4,6-diphenylpyrylium-2-yl)phenyl]-2-phenyl-1,3-oxazole perchlorate.
What is the SMILES notation for 5-[4-(4,6-diphenylpyrylium-2-yl)phenyl]-2-phenyl-1,3-oxazole perchlorate?
The canonical SMILES for 5-[4-(4,6-diphenylpyrylium-2-yl)phenyl]-2-phenyl-1,3-oxazole perchlorate is [O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2cc(-c3ccccc3)[o+]c(-c3ccc(-c4cnc(-c5ccccc5)o4)cc3)c2)cc1.
What is the InChIKey of 5-[4-(4,6-diphenylpyrylium-2-yl)phenyl]-2-phenyl-1,3-oxazole perchlorate?
The InChIKey is WODLHIJQXLTMRS-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H22NO2.ClHO4/c1-4-10-23(11-5-1)28-20-29(24-12-6-2-7-13-24)34-30(21-28)25-16-18-26(19-17-25)31-22-33-32(35-31)27-14-8-3-9-15-27;2-1(3,4)5/h1-22H;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 5-[4-(4,6-diphenylpyrylium-2-yl)phenyl]-2-phenyl-1,3-oxazole perchlorate?
5-[4-(4,6-diphenylpyrylium-2-yl)phenyl]-2-phenyl-1,3-oxazole perchlorate has a molecular weight of 551.98 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4,6-diphenylpyrylium-2-yl)phenyl]-2-phenyl-1,3-oxazole perchlorate is sourced from PubChem (CID 13402270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).