4-(2,6-ditert-butylpyrylium-4-yl)benzoic acid tetrafluoroborate

C20H25BF4O3 — CID 45045012

IUPAC4-(2,6-ditert-butylpyrylium-4-yl)benzoic acid tetrafluoroborate
SMILESCC(C)(C)c1cc(-c2ccc(C(=O)O)cc2)cc(C(C)(C)C)[o+]1.F[B-](F)(F)F
InChIInChI=1S/C20H24O3.BF4/c1-19(2,3)16-11-15(12-17(23-16)20(4,5)6)13-7-9-14(10-8-13)18(21)22;2-1(3,4)5/h7-12H,1-6H3;/q;-1/p+1
InChIKeySJJSRMPHFQBECJ-UHFFFAOYSA-O
MW400.22 g/mol
LogP6.82
Rot. Bonds2

About 4-(2,6-ditert-butylpyrylium-4-yl)benzoic acid tetrafluoroborate

4-(2,6-ditert-butylpyrylium-4-yl)benzoic acid tetrafluoroborate (PubChem CID 45045012) has the molecular formula C20H25BF4O3 and a molecular weight of 400.22 g/mol. Its IUPAC name is 4-(2,6-ditert-butylpyrylium-4-yl)benzoic acid tetrafluoroborate.

Molecular Properties

Compound Name4-(2,6-ditert-butylpyrylium-4-yl)benzoic acid tetrafluoroborate
PubChem CID45045012
Molecular FormulaC20H25BF4O3
Molecular Weight400.22 g/mol
Exact Mass400.18
IUPAC Name4-(2,6-ditert-butylpyrylium-4-yl)benzoic acid tetrafluoroborate
SMILESCC(C)(C)c1cc(-c2ccc(C(=O)O)cc2)cc(C(C)(C)C)[o+]1.F[B-](F)(F)F
InChIInChI=1S/C20H24O3.BF4/c1-19(2,3)16-11-15(12-17(23-16)20(4,5)6)13-7-9-14(10-8-13)18(21)22;2-1(3,4)5/h7-12H,1-6H3;/q;-1/p+1
InChIKeySJJSRMPHFQBECJ-UHFFFAOYSA-O
XLogP6.82
TPSA48.60 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.22
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(2,6-ditert-butylpyrylium-4-yl)benzoic acid tetrafluoroborate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-ditert-butylpyrylium-4-yl)benzoic acid tetrafluoroborate?
The IUPAC name of 4-(2,6-ditert-butylpyrylium-4-yl)benzoic acid tetrafluoroborate (CID 45045012) is 4-(2,6-ditert-butylpyrylium-4-yl)benzoic acid tetrafluoroborate.
What is the SMILES notation for 4-(2,6-ditert-butylpyrylium-4-yl)benzoic acid tetrafluoroborate?
The canonical SMILES for 4-(2,6-ditert-butylpyrylium-4-yl)benzoic acid tetrafluoroborate is CC(C)(C)c1cc(-c2ccc(C(=O)O)cc2)cc(C(C)(C)C)[o+]1.F[B-](F)(F)F.
What is the InChIKey of 4-(2,6-ditert-butylpyrylium-4-yl)benzoic acid tetrafluoroborate?
The InChIKey is SJJSRMPHFQBECJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24O3.BF4/c1-19(2,3)16-11-15(12-17(23-16)20(4,5)6)13-7-9-14(10-8-13)18(21)22;2-1(3,4)5/h7-12H,1-6H3;/q;-1/p+1.
What are the key properties of 4-(2,6-ditert-butylpyrylium-4-yl)benzoic acid tetrafluoroborate?
4-(2,6-ditert-butylpyrylium-4-yl)benzoic acid tetrafluoroborate has a molecular weight of 400.22 g/mol, XLogP of 6.82, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-ditert-butylpyrylium-4-yl)benzoic acid tetrafluoroborate is sourced from PubChem (CID 45045012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).