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    Technical details about CAS 54757-44-7, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 54757-44-7

    BUILDING BLOCK

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    2D Structure
    Also known as: 54757-44-7, [(2e,4e)-5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dienyl]-triphenylphosphanium;bromide, Schembl10924316, [5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dienyl]-triphenylphosphanium,bromide, 5-(4-methoxy-2,3,6-trimethylphenyl)-3-methyl-2,4-pentadienyl)triphenylphosphonium bromide, ((2e,4e)-5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dien-1-yl)triphenylphosphonium bromide
    Molecular Formula
    C34H36BrOP
    Molecular Weight
    571.5  g/mol
    InChI Key
    HVRPZJVZGIMWFA-IUYYLYFZSA-M
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(2E,4E)-5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dienyl]-triphenylphosphanium;bromide
    2.1.2 InChI
    InChI=1S/C34H36OP.BrH/c1-26(21-22-33-27(2)25-34(35-5)29(4)28(33)3)23-24-36(30-15-9-6-10-16-30,31-17-11-7-12-18-31)32-19-13-8-14-20-32;/h6-23,25H,24H2,1-5H3;1H/q+1;/p-1/b22-21+,26-23+;
    2.1.3 InChI Key
    HVRPZJVZGIMWFA-IUYYLYFZSA-M
    2.1.4 Canonical SMILES
    CC1=CC(=C(C(=C1C=CC(=CC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C)C)C)OC.[Br-]
    2.1.5 Isomeric SMILES
    CC1=CC(=C(C(=C1/C=C/C(=C/C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)/C)C)C)OC.[Br-]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 54757-44-7

    2. [(2e,4e)-5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dienyl]-triphenylphosphanium;bromide

    3. Schembl10924316

    4. [5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dienyl]-triphenylphosphanium,bromide

    5. 5-(4-methoxy-2,3,6-trimethylphenyl)-3-methyl-2,4-pentadienyl)triphenylphosphonium Bromide

    6. ((2e,4e)-5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dien-1-yl)triphenylphosphonium Bromide

    7. (5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dien-1-yl)triphenylphosphoniumbromide

    2.3 Create Date
    2007-12-05
    3 Chemical and Physical Properties
    Molecular Weight 571.5 g/mol
    Molecular Formula C34H36BrOP
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count8
    Exact Mass570.16872 g/mol
    Monoisotopic Mass570.16872 g/mol
    Topological Polar Surface Area9.2 Ų
    Heavy Atom Count37
    Formal Charge0
    Complexity661
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count2
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2