(R)-Tetrahydro-1,3,3-triphenyl-1H,3H-pyrrolo[1,2-c][1,3,2]oxaborole - ≥98% , CAS No.145238-45-5

CAS: 145238-45-5 Cat. No.: R1303298 EC Number: 814-377-1 PubChem CID: 9997300

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: B1(N2CCCC2C(O1)(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5
• IUPAC Name: (3aR)-1,3,3-triphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
• InChIKey: GXAMQZFEKIDKAP-JOCHJYFZSA-N
• INCHI: 1S/C23H22BNO/c1-4-11-19(12-5-1)23(20-13-6-2-7-14-20)22-17-10-18-25(22)24(26-23)21-15-8-3-9-16-21/h1-9,11-16,22H,10,17-18H2/t22-/m1/s1
• Isomeric SMILES: B1(N2CCC[C@@H]2C(O1)(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5
• Alternate CAS: 145238-45-5
• PubChem CID: 9997300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Pyrrolidines Boronic acid esters Oxacyclic compounds Organic metalloid salts Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organometalloid compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diphenylmethane - Pyrrolidine - Boronic acid ester - Boronic acid derivative - Oxacycle - Azacycle - Organic metalloid salt - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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

• Molecular Weight: 339.200 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 339.179 Da
• Monoisotopic Mass: 339.179 Da
• Topological Polar Surface Area: 12.500 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 447.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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