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'}

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Related Compounds

4'-(Octyloxy)-[1,1'-biphenyl]-4-carboxylic acid
CID 2802556
4-(Heptyloxy)-4'-biphenylcarboxylic Acid
CID 4433908
4-(4-Tert-butylphenoxymethyl)benzoic acid
CID 585049
3-[4-(2-Methylbutan-2-yl)phenoxy]benzoic acid
CID 222268
4-(Fur-2-yl)benzoic acid
CID 5138791
(2E)-3-(5-Phenyl-2-furanyl)-2-propenoic acid
CID 836337
3-(5-p-Tolyl-furan-2-yl)-propionic acid
CID 797772
4-(Hexyloxy)-4'-biphenylcarboxylic acid
CID 3563820
Benzoic acid, 4-[[2-(1,1-dimethylethyl)phenoxy]methyl]-
CID 7745122
(E)-3-[4-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-ylmethyl)-furan-2-yl]-acrylic acid
CID 11416475
(E)-3-[5-Methyl-4-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-ylmethyl)-furan-2-yl]-acrylic acid
CID 11416879
4-(7-tert-Butyl-4-oxo-4H-1-benzopyran-2-yl)benzoic acid
CID 14052601

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).