α,α,α'-Tris(4-hydroxyphenyl)-1-ethyl-4-isopropylbenzene - ≥98%(HPLC) , CAS No.110726-28-8

CAS: 110726-28-8 Cat. No.: A151021 Molecular Weight: 424.54 EC Number: 425-600-3

GRADE & PURITY ≥98%(HPLC)

Synonyms

4-(2-{4-[1,1-BIS(4-HYDROXYPHENYL)ETHYL]PHENYL}PROPAN-2-YL)PHENOL | D81781 | BDBM29334 | AS-73142 | DTXSID3073052 | NCGC00159518-05 | 4,4'-[1-[4-[1-(4-hydroxyphenyl)-1-methylethyl]phenyl]ethylidene]bisphenol | Phenol, 4,4'-[1-[4-[1-(4-hydroxyphenyl)-1-meth

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-(2-{4-[1, 1-BIS(4-HYDROXYPHENYL)ETHYL]PHENYL}PROPAN-2-YL)PHENOL | D81781 | BDBM29334 | AS-73142 | DTXSID3073052 | NCGC00159518-05 | 4, 4'-[1-[4-[1-(4-hydroxyphenyl)-1-methylethyl]phenyl]ethylidene]bisphenol | Phenol, 4, 4'-[1-[4-[1-(4-hydroxyphenyl)-1-meth

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488190829
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190829
• Canonical Smiles: CC(C)(C1=CC=C(C=C1)C(C)(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O)C4=CC=C(C=C4)O
• IUPAC Name: 4-[2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]phenol
• InChIKey: WXYSZTISEJBRHW-UHFFFAOYSA-N
• INCHI: 1S/C29H28O3/c1-28(2,21-8-14-25(30)15-9-21)20-4-6-22(7-5-20)29(3,23-10-16-26(31)17-11-23)24-12-18-27(32)19-13-24/h4-19,30-32H,1-3H3
• Isomeric SMILES: CC(C)(C1=CC=C(C=C1)C(C)(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O)C4=CC=C(C=C4)O
• Molecular Weight: 424.54
• Reaxy-Rn: 11213431
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11213431&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Triphenyl compounds

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Triphenyl compounds
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Triphenyl compounds
• Alternative Parents: Bisphenols Phenylpropanes 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Triphenyl compound - Bisphenol - Diphenylmethane - Phenylpropane - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as triphenyl compounds. These are aromatic compounds containing a triphenyl moiety.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Melt Point(°C): 223.0 - 227.0 °C
• Molecular Weight: 424.500 g/mol
• XLogP3: 6.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 424.204 Da
• Monoisotopic Mass: 424.204 Da
• Topological Polar Surface Area: 60.700 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 547.000
• 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