Free Chemical Databases



  • [Synonyms]

    [Structure]

    [ Properties Computed from Structure]
    Molecular Weight736.668752 [g/mol]
    Molecular FormulaC36H39N6NaO6P2
    H-Bond Donor4
    H-Bond Acceptor12
    Rotatable Bond Count16
    Tautomer Count3
    Exact Mass736.230401
    MonoIsotopic Mass736.230401
    Topological Polar Surface Area167
    Heavy Atom Count51
    Formal Charge0
    Complexity1060
    Isotope Atom Count0
    Defined Atom StereoCenter Count0
    Undefined Atom StereoCenter Count0
    Defined Bond StereoCenter Count0
    Undefined Bond StereoCenter Count0
    Covalently-Bonded Unit Count2

    [ Descriptors Computed from Structure]
    IUPAC Name: ethoxy-[[4-[(ethoxy-hydroxyphosphoryl)-[(4-phenyldiazenylphenyl)amino]
    methyl]phenyl]-[(4-phenyldiazenylphenyl)amino]methyl]phosphinic acid;
    sodium hydride
    Canonical SMILES: CCOP(=O)(C(C1=CC=C(C=C1)C(NC2=CC=C(C=C2)N=NC3=CC=CC=C3)P(=O)(O)OCC)NC4=
    CC=C(C=C4)N=NC5=CC=CC=C5)O.[NaH]
    InChI: InChI=1/C36H38N6O6P2.Na.H/c1-3-47-49(43,
    44)35(37-29-19-23-33(24-20-29)41-39-31-11-7-5-8-12-31)27-15-17-28(18-16-
    27)36(50(45,
    46)48-4-2)38-30-21-25-34(26-22-30)42-40-32-13-9-6-10-14-32;;/h5-26,
    35-38H,3-4H2,1-2H3,(H,43,44)(H,45,46);;/b41-39+,42-40+;;/f/h43,
    45H;;/rC36H38N6O6P2.HNa/c1-3-47-49(43,
    44)35(37-29-19-23-33(24-20-29)41-39-31-11-7-5-8-12-31)27-15-17-28(18-16-
    27)36(50(45,
    46)48-4-2)38-30-21-25-34(26-22-30)42-40-32-13-9-6-10-14-32;/h5-26,
    35-38H,3-4H2,1-2H3,(H,43,44)(H,45,46);1H/b41-39+,42-40+;/f/h43,45H;



.140625