(R)-3,3′-Bis(2,4,6-triisopropylphenyl)-1,1′-bi-2-naphthol - ≥95.5%(HPLC) , CAS No.247123-09-7

CAS: 247123-09-7 Cat. No.: I168993 Molecular Weight: 690.99

GRADE & PURITY ≥95.5%(HPLC)

Synonyms

(1R)-3,3′-Bis[2,4,6-tris(1-methylethyl)phenyl]-1,1′-binaphthalene-2,2′-diol

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(1R)-3, 3′-Bis[2, 4, 6-tris(1-methylethyl)phenyl]-1, 1′-binaphthalene-2, 2′-diol

Specifications & Purity

≥95.5%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥95.5%(HPLC)

Names and Identifiers

• Pubchem Sid: 504764931
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764931
• Canonical Smiles: CC(C)C1=CC(=C(C(=C1)C(C)C)C2=CC3=CC=CC=C3C(=C2O)C4=C(C(=CC5=CC=CC=C54)C6=C(C=C(C=C6C(C)C)C(C)C)C(C)C)O)C(C)C
• IUPAC Name: 1-[2-hydroxy-3-[2,4,6-tri(propan-2-yl)phenyl]naphthalen-1-yl]-3-[2,4,6-tri(propan-2-yl)phenyl]naphthalen-2-ol
• InChIKey: BCAHCEFAVPAFSH-UHFFFAOYSA-N
• INCHI: 1S/C50H58O2/c1-27(2)35-23-39(29(5)6)45(40(24-35)30(7)8)43-21-33-17-13-15-19-37(33)47(49(43)51)48-38-20-16-14-18-34(38)22-44(50(48)52)46-41(31(9)10)25-36(28(3)4)26-42(46)32(11)12/h13-32,51-52H,1-12H3
• Isomeric SMILES: CC(C)C1=CC(=C(C(=C1)C(C)C)C2=CC3=CC=CC=C3C(=C2O)C4=C(C(=CC5=CC=CC=C54)C6=C(C=C(C=C6C(C)C)C(C)C)C(C)C)O)C(C)C
• WGK Germany: 3
• Molecular Weight: 690.99
• Reaxy-Rn: 8530526
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8530526&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Phenylnaphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Phenylnaphthalenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylnaphthalenes
• Alternative Parents: Naphthols and derivatives Aromatic monoterpenoids Phenylpropanes Cumenes Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Phenylnaphthalene - 2-naphthol - Monoterpenoid - Aromatic monoterpenoid - P-cymene - Phenylpropane - Cumene - Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylnaphthalenes. These are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group.
• 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: 691.000 g/mol
• XLogP3: 15.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 9
• Exact Mass: 690.444 Da
• Monoisotopic Mass: 690.444 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 52
• Formal Charge: 0
• Complexity: 984.000
• 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