4-[3-(2,6-diphenylpyrylium-4-yl)phenyl]-2,6-diphenylpyrylium ditetrafluoroborate

C40H28B2F8O2 — CID 134909445

IUPAC4-[3-(2,6-diphenylpyrylium-4-yl)phenyl]-2,6-diphenylpyrylium ditetrafluoroborate
SMILESF[B-](F)(F)F.F[B-](F)(F)F.c1ccc(-c2cc(-c3cccc(-c4cc(-c5ccccc5)[o+]c(-c5ccccc5)c4)c3)cc(-c3ccccc3)[o+]2)cc1
InChIInChI=1S/C40H28O2.2BF4/c1-5-14-29(15-6-1)37-25-35(26-38(41-37)30-16-7-2-8-17-30)33-22-13-23-34(24-33)36-27-39(31-18-9-3-10-19-31)42-40(28-36)32-20-11-4-12-21-32;2*2-1(3,4)5/h1-28H;;/q+2;2*-1
InChIKeyDGWGHLMISLFDFE-UHFFFAOYSA-N
MW714.27 g/mol
LogP14.04
Rot. Bonds6

About 4-[3-(2,6-diphenylpyrylium-4-yl)phenyl]-2,6-diphenylpyrylium ditetrafluoroborate

4-[3-(2,6-diphenylpyrylium-4-yl)phenyl]-2,6-diphenylpyrylium ditetrafluoroborate (PubChem CID 134909445) has the molecular formula C40H28B2F8O2 and a molecular weight of 714.27 g/mol. Its IUPAC name is 4-[3-(2,6-diphenylpyrylium-4-yl)phenyl]-2,6-diphenylpyrylium ditetrafluoroborate.

Molecular Properties

Compound Name4-[3-(2,6-diphenylpyrylium-4-yl)phenyl]-2,6-diphenylpyrylium ditetrafluoroborate
PubChem CID134909445
Molecular FormulaC40H28B2F8O2
Molecular Weight714.27 g/mol
Exact Mass714.21
IUPAC Name4-[3-(2,6-diphenylpyrylium-4-yl)phenyl]-2,6-diphenylpyrylium ditetrafluoroborate
SMILESF[B-](F)(F)F.F[B-](F)(F)F.c1ccc(-c2cc(-c3cccc(-c4cc(-c5ccccc5)[o+]c(-c5ccccc5)c4)c3)cc(-c3ccccc3)[o+]2)cc1
InChIInChI=1S/C40H28O2.2BF4/c1-5-14-29(15-6-1)37-25-35(26-38(41-37)30-16-7-2-8-17-30)33-22-13-23-34(24-33)36-27-39(31-18-9-3-10-19-31)42-40(28-36)32-20-11-4-12-21-32;2*2-1(3,4)5/h1-28H;;/q+2;2*-1
InChIKeyDGWGHLMISLFDFE-UHFFFAOYSA-N
XLogP14.04
TPSA22.60 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.27
LogP ≤ 514.04
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-[3-(2,6-diphenylpyrylium-4-yl)phenyl]-2,6-diphenylpyrylium ditetrafluoroborate?
The IUPAC name of 4-[3-(2,6-diphenylpyrylium-4-yl)phenyl]-2,6-diphenylpyrylium ditetrafluoroborate (CID 134909445) is 4-[3-(2,6-diphenylpyrylium-4-yl)phenyl]-2,6-diphenylpyrylium ditetrafluoroborate.
What is the SMILES notation for 4-[3-(2,6-diphenylpyrylium-4-yl)phenyl]-2,6-diphenylpyrylium ditetrafluoroborate?
The canonical SMILES for 4-[3-(2,6-diphenylpyrylium-4-yl)phenyl]-2,6-diphenylpyrylium ditetrafluoroborate is F[B-](F)(F)F.F[B-](F)(F)F.c1ccc(-c2cc(-c3cccc(-c4cc(-c5ccccc5)[o+]c(-c5ccccc5)c4)c3)cc(-c3ccccc3)[o+]2)cc1.
What is the InChIKey of 4-[3-(2,6-diphenylpyrylium-4-yl)phenyl]-2,6-diphenylpyrylium ditetrafluoroborate?
The InChIKey is DGWGHLMISLFDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28O2.2BF4/c1-5-14-29(15-6-1)37-25-35(26-38(41-37)30-16-7-2-8-17-30)33-22-13-23-34(24-33)36-27-39(31-18-9-3-10-19-31)42-40(28-36)32-20-11-4-12-21-32;2*2-1(3,4)5/h1-28H;;/q+2;2*-1.
What are the key properties of 4-[3-(2,6-diphenylpyrylium-4-yl)phenyl]-2,6-diphenylpyrylium ditetrafluoroborate?
4-[3-(2,6-diphenylpyrylium-4-yl)phenyl]-2,6-diphenylpyrylium ditetrafluoroborate has a molecular weight of 714.27 g/mol, XLogP of 14.04, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,6-diphenylpyrylium-4-yl)phenyl]-2,6-diphenylpyrylium ditetrafluoroborate is sourced from PubChem (CID 134909445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).