1-(4-Phenylboronic acid pinacol ester)-1,2,2-triphenylethene

C₃₂H₃₁BO₂CAS 1260865-91-5458.41 g/mol

Open in Covalent MOL file

Alkene Boronic ester

Properties

Molecular formula: C₃₂H₃₁BO₂
Molar mass: 458.41 g/mol
Exact mass: 458.2417 Da
logP: 6.99Crippen estimate
Polar surface area: 18.5 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 5

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

1260865-91-5

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C(=C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5

InChIKey

XIPGCKFASRXQSN-UHFFFAOYSA-N

InChI

InChI=1S/C32H31BO2/c1-31(2)32(3,4)35-33(34-31)28-22-20-27(21-23-28)30(26-18-12-7-13-19-26)29(24-14-8-5-9-15-24)25-16-10-6-11-17-25/h5-23H,1-4H3

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Names and synonyms

1 names

4,4,5,5-Tetramethyl-2-(4-(1,2,2-triphenylvinyl)phenyl)-1,3,2-dioxaborolane

Work with 1-(4-Phenylboronic acid pinacol ester)-1,2,2-triphenylethene

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

Phenylboronic acid pinacol ester24388-23-669 % similar 2-(4-Biphenylyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane144432-80-466 % similar 2,2'-(1,4-Phenylene)bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane)99770-93-164 % similar Phenoxyphenyl-4-boronic acid pinacol ester269410-26-662 % similar Diphenyl-(4-(4,4,5,5-tetramethyl-(1,3,2)dioxaborolan-2-yl)-phenyl)-amine267221-88-560 % similar 4-(Tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide179117-44-358 % similar 2,2'-((1,1'-Biphenyl)-4,4'-diyl)bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane)207611-87-858 % similar (Z)-1,2-Diphenyl-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethene151416-94-358 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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