4-(2,6-diphenylpyrylium-4-yl)-2,6-diphenylpyrylium ditetrafluoroborate

C34H24B2F8O2 — CID 45050387

IUPAC4-(2,6-diphenylpyrylium-4-yl)-2,6-diphenylpyrylium ditetrafluoroborate
SMILESF[B-](F)(F)F.F[B-](F)(F)F.c1ccc(-c2cc(-c3cc(-c4ccccc4)[o+]c(-c4ccccc4)c3)cc(-c3ccccc3)[o+]2)cc1
InChIInChI=1S/C34H24O2.2BF4/c1-5-13-25(14-6-1)31-21-29(22-32(35-31)26-15-7-2-8-16-26)30-23-33(27-17-9-3-10-18-27)36-34(24-30)28-19-11-4-12-20-28;2*2-1(3,4)5/h1-24H;;/q+2;2*-1
InChIKeyYVBNDFPQPWFRSM-UHFFFAOYSA-N
MW638.17 g/mol
LogP12.37
Rot. Bonds5

About 4-(2,6-diphenylpyrylium-4-yl)-2,6-diphenylpyrylium ditetrafluoroborate

4-(2,6-diphenylpyrylium-4-yl)-2,6-diphenylpyrylium ditetrafluoroborate (PubChem CID 45050387) has the molecular formula C34H24B2F8O2 and a molecular weight of 638.17 g/mol. Its IUPAC name is 4-(2,6-diphenylpyrylium-4-yl)-2,6-diphenylpyrylium ditetrafluoroborate.

Molecular Properties

Compound Name4-(2,6-diphenylpyrylium-4-yl)-2,6-diphenylpyrylium ditetrafluoroborate
PubChem CID45050387
Molecular FormulaC34H24B2F8O2
Molecular Weight638.17 g/mol
Exact Mass638.18
IUPAC Name4-(2,6-diphenylpyrylium-4-yl)-2,6-diphenylpyrylium ditetrafluoroborate
SMILESF[B-](F)(F)F.F[B-](F)(F)F.c1ccc(-c2cc(-c3cc(-c4ccccc4)[o+]c(-c4ccccc4)c3)cc(-c3ccccc3)[o+]2)cc1
InChIInChI=1S/C34H24O2.2BF4/c1-5-13-25(14-6-1)31-21-29(22-32(35-31)26-15-7-2-8-16-26)30-23-33(27-17-9-3-10-18-27)36-34(24-30)28-19-11-4-12-20-28;2*2-1(3,4)5/h1-24H;;/q+2;2*-1
InChIKeyYVBNDFPQPWFRSM-UHFFFAOYSA-N
XLogP12.37
TPSA22.60 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.17
LogP ≤ 512.37
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-(2,6-diphenylpyrylium-4-yl)-2,6-diphenylpyrylium ditetrafluoroborate?
The IUPAC name of 4-(2,6-diphenylpyrylium-4-yl)-2,6-diphenylpyrylium ditetrafluoroborate (CID 45050387) is 4-(2,6-diphenylpyrylium-4-yl)-2,6-diphenylpyrylium ditetrafluoroborate.
What is the SMILES notation for 4-(2,6-diphenylpyrylium-4-yl)-2,6-diphenylpyrylium ditetrafluoroborate?
The canonical SMILES for 4-(2,6-diphenylpyrylium-4-yl)-2,6-diphenylpyrylium ditetrafluoroborate is F[B-](F)(F)F.F[B-](F)(F)F.c1ccc(-c2cc(-c3cc(-c4ccccc4)[o+]c(-c4ccccc4)c3)cc(-c3ccccc3)[o+]2)cc1.
What is the InChIKey of 4-(2,6-diphenylpyrylium-4-yl)-2,6-diphenylpyrylium ditetrafluoroborate?
The InChIKey is YVBNDFPQPWFRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24O2.2BF4/c1-5-13-25(14-6-1)31-21-29(22-32(35-31)26-15-7-2-8-16-26)30-23-33(27-17-9-3-10-18-27)36-34(24-30)28-19-11-4-12-20-28;2*2-1(3,4)5/h1-24H;;/q+2;2*-1.
What are the key properties of 4-(2,6-diphenylpyrylium-4-yl)-2,6-diphenylpyrylium ditetrafluoroborate?
4-(2,6-diphenylpyrylium-4-yl)-2,6-diphenylpyrylium ditetrafluoroborate has a molecular weight of 638.17 g/mol, XLogP of 12.37, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-diphenylpyrylium-4-yl)-2,6-diphenylpyrylium ditetrafluoroborate is sourced from PubChem (CID 45050387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).