1-(4-phenylboronic acid pinacol ester)-1,2,2-tristyrene - ≥97% , CAS No.1260865-91-5

CAS: 1260865-91-5 Cat. No.: B299819 Molecular Weight: 458.4 EC Number: 878-723-3

GRADE & PURITY ≥97%

Synonyms

4-(1,2,2-Triphenylvinyl)phenylboronic Acid Pinacol Ester | 4,4,5,5-tetramethyl-2-[4-(1,2,2-triphenylvinyl)phenyl]-1,3,2-dioxaborolane | 4,4,5,5-tetramethyl-2-(4-(1,2,2-triphenylvinyl)phenyl)-1,3,2-dioxaborolane | 1,3,2-Dioxaborolane, 4,4,5,5-tetramethyl-2

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

4-(1, 2, 2-Triphenylvinyl)phenylboronic Acid Pinacol Ester | 4, 4, 5, 5-tetramethyl-2-[4-(1, 2, 2-triphenylvinyl)phenyl]-1, 3, 2-dioxaborolane | 4, 4, 5, 5-tetramethyl-2-(4-(1, 2, 2-triphenylvinyl)phenyl)-1, 3, 2-dioxaborolane | 1, 3, 2-Dioxaborolane, 4, 4, 5, 5-tetramethyl-2

Specifications & Purity

≥97%

Storage

Protected from light, Room temperature, Argon charged

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical 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
• IUPAC Name: 4,4,5,5-tetramethyl-2-[4-(1,2,2-triphenylethenyl)phenyl]-1,3,2-dioxaborolane
• InChIKey: XIPGCKFASRXQSN-UHFFFAOYSA-N
• 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
• Isomeric 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
• Molecular Weight: 458.4
• Reaxy-Rn: 19422634
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19422634&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Diphenylmethanes Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Organooxygen compounds Organometalloid compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Stilbene - Diphenylmethane - Benzenoid - Monocyclic benzene moiety - 1,3,2-dioxaborolane - Boronic acid ester - Boronic acid derivative - Oxacycle - Organic metalloid salt - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organic metalloid moeity - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Light sensitive
• Molecular Weight: 458.400 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 458.242 Da
• Monoisotopic Mass: 458.242 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 678.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

XLogP3