1,3,6,8-tetra(pinacolyl)pyrene - ≥97% , CAS No.1398053-00-3

CAS: 1398053-00-3 Cat. No.: B299880 Peso molecular: 706.1

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: B1(OC(C(O1)(C)C)(C)C)C2=CC(=C3C=CC4=C(C=C(C5=C4C3=C2C=C5)B6OC(C(O6)(C)C)(C)C)B7OC(C(O7)(C)C)(C)C)B8OC(C(O8)(C)C)(C)C
• IUPAC Name: 4,4,5,5-tetramethyl-2-[3,6,8-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-1-yl]-1,3,2-dioxaborolane
• InChIKey: LVHDPHZXHAGSPT-UHFFFAOYSA-N
• INCHI: 1S/C40H54B4O8/c1-33(2)34(3,4)46-41(45-33)27-21-28(42-47-35(5,6)36(7,8)48-42)24-19-20-26-30(44-51-39(13,14)40(15,16)52-44)22-29(25-18-17-23(27)31(24)32(25)26)43-49-37(9,10)38(11,12)50-43/h17-22H,1-16H3
• Isómeros SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC(=C3C=CC4=C(C=C(C5=C4C3=C2C=C5)B6OC(C(O6)(C)C)(C)C)B7OC(C(O7)(C)C)(C)C)B8OC(C(O8)(C)C)(C)C
• Peso molecular: 706.1
• Reaxy-Rn: 26566498
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=26566498&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Pyrenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Pyrenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrenes
• Alternative Parents: Phenanthrenes and derivatives Naphthalenes Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Organooxygen compounds Organometalloid compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrene - Phenanthrene - Naphthalene - 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 heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrenes. These are compounds containing a pyrene moiety, which consists four fused benzene rings, resulting in a flat aromatic system.
• 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

Propiedades químicas y físicas

• Peso molecular: 706.100 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 706.419 Da
• Monoisotopic Mass: 706.419 Da
• Topological Polar Surface Area: 73.800 Ų
• Heavy Atom Count: 52
• Formal Charge: 0
• Complexity: 1150.000
• 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