chempirical

1,3,5-Phenyltriboronic acid, pinacol ester

C24H39B3O6CAS 365564-05-2456.00 g/mol

Open in Covalent MOL file
BOOBOOBOO
Boronic ester

Properties

Molecular formula
C24H39B3O6
Molar mass
456.00 g/mol
Exact mass
456.3026 Da
logP
2.58Crippen estimate
Polar surface area
55.4 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
3

Identifiers

CAS number
365564-05-2
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2)B3OC(C(O3)(C)C)(C)C)B4OC(C(O4)(C)C)(C)C
InChIKey
VKOLBYNBPONPAE-UHFFFAOYSA-N
InChI
InChI=1S/C24H39B3O6/c1-19(2)20(3,4)29-25(28-19)16-13-17(26-30-21(5,6)22(7,8)31-26)15-18(14-16)27-32-23(9,10)24(11,12)33-27/h13-15H,1-12H3

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Names and synonyms

1 names
  • 1,3,5-Phenyltriboronic acid, tris(pinacol) ester

Work with 1,3,5-Phenyltriboronic acid, pinacol ester

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4,4,5,5-Tetramethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane196212-27-874 % similar 4,4,5,5-Tetramethyl-2-(3,4,5-trifluorophenyl)-1,3,2-dioxaborolane827614-70-065 % similar 2,6-Dichloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine408492-27-363 % similar 2,2'-((1,1'-Biphenyl)-4,4'-diyl)bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane)207611-87-863 % similar Phenylboronic acid pinacol ester24388-23-663 % similar 2,6-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol269410-25-561 % similar 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine181219-01-258 % similar 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)toluene195062-57-858 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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