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    CAS 18084-64-5

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    CAS 18084-64-5
    Also known as: 18084-64-5, 1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane, 1,4,7,10-tetrabenzylcyclen, Schembl2489199, Dtxsid30330261, 1,4,7,10-tetraazacyclododecane, 1,4,7,10-tetrakis(phenylmethyl)-
    Molecular Formula
    C36H44N4
    Molecular Weight
    532.8  g/mol
    InChI Key
    VXOJKUWHCFFUCO-UHFFFAOYSA-N
    1 2D Structure

    CAS 18084-64-5

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
    2.1.2 InChI
    InChI=1S/C36H44N4/c1-5-13-33(14-6-1)29-37-21-23-38(30-34-15-7-2-8-16-34)25-27-40(32-36-19-11-4-12-20-36)28-26-39(24-22-37)31-35-17-9-3-10-18-35/h1-20H,21-32H2
    2.1.3 InChI Key
    VXOJKUWHCFFUCO-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1CN(CCN(CCN(CCN1CC2=CC=CC=C2)CC3=CC=CC=C3)CC4=CC=CC=C4)CC5=CC=CC=C5
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 18084-64-5

    2. 1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane

    3. 1,4,7,10-tetrabenzylcyclen

    4. Schembl2489199

    5. Dtxsid30330261

    6. 1,4,7,10-tetraazacyclododecane, 1,4,7,10-tetrakis(phenylmethyl)-

    7. Mfcd05864401

    8. Zinc22799842

    9. Akos015907696

    10. As-71723

    11. Db-027329

    12. Cs-0085870

    13. Ft-0658181

    14. T3356

    15. T71960

    16. 084t645

    17. A812564

    18. J-503962

    19. 1,4,7,10-tetrakisbenzyl-1,4,7,10-tetraazacyclododecane

    2.3 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 532.8 g/mol
    Molecular Formula C36H44N4
    XLogP36.1
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count8
    Exact Mass532.35659742 g/mol
    Monoisotopic Mass532.35659742 g/mol
    Topological Polar Surface Area13 Ų
    Heavy Atom Count40
    Formal Charge0
    Complexity517
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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