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    Chemistry

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    Also known as: 176721-03-2, 1'-hydroxy n-trityl medetomidine, 1-(2,3-dimethylphenyl)-1-(3-tritylimidazol-4-yl)ethanol, Schembl2205776, 1 inverted exclamation mark -hydroxy n-trityl medetomidine, Dtxsid40655275
    Molecular Formula
    C32H30N2O
    Molecular Weight
    458.6  g/mol
    InChI Key
    JDQAHNCWMFJBCD-UHFFFAOYSA-N
    CAS 176721-03-2
    1 2D Structure

    CAS 176721-03-2

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-(2,3-dimethylphenyl)-1-(3-tritylimidazol-4-yl)ethanol
    2.1.2 InChI
    InChI=1S/C32H30N2O/c1-24-14-13-21-29(25(24)2)31(3,35)30-22-33-23-34(30)32(26-15-7-4-8-16-26,27-17-9-5-10-18-27)28-19-11-6-12-20-28/h4-23,35H,1-3H3
    2.1.3 InChI Key
    JDQAHNCWMFJBCD-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=C(C(=CC=C1)C(C)(C2=CN=CN2C(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)O)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 176721-03-2

    2. 1'-hydroxy N-trityl Medetomidine

    3. 1-(2,3-dimethylphenyl)-1-(3-tritylimidazol-4-yl)ethanol

    4. Schembl2205776

    5. 1 Inverted Exclamation Mark -hydroxy N-trityl Medetomidine

    6. Dtxsid40655275

    7. 1\'-hydroxy N-trityl Medetomidine

    8. Akos016004146

    9. Ft-0670202

    10. Dimethylphenyl)-1-(1-trityl-1h-imidazol-5-yl)ethanol

    11. 1-(2,3-dimethylphenyl)-1-[1-(triphenylmethyl)-1h-imidazol-5-yl]ethan-1-ol

    2.3 Create Date
    2009-07-15
    3 Chemical and Physical Properties
    Molecular Weight 458.6 g/mol
    Molecular Formula C32H30N2O
    XLogP36.6
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count6
    Exact Mass458.235813585 g/mol
    Monoisotopic Mass458.235813585 g/mol
    Topological Polar Surface Area38 Ų
    Heavy Atom Count35
    Formal Charge0
    Complexity617
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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