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    Chemistry

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    Also known as:
    Molecular Formula
    C38H49N3O5
    Molecular Weight
    627.8  g/mol
    InChI Key
    LCULPNBYCKULDR-VGWJSVSZSA-N
    Bemotrizinol
    1 2D Structure

    Bemotrizinol

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (6Z)-3-(2-ethylhexoxy)-6-[(4Z)-4-[4-(2-ethylhexoxy)-6-oxocyclohexa-2,4-dien-1-ylidene]-6-(4-methoxyphenyl)-1H-1,3,5-triazin-2-ylidene]cyclohexa-2,4-dien-1-one
    2.1.2 InChI
    InChI=1S/C38H49N3O5/c1-6-10-12-26(8-3)24-45-30-18-20-32(34(42)22-30)37-39-36(28-14-16-29(44-5)17-15-28)40-38(41-37)33-21-19-31(23-35(33)43)46-25-27(9-4)13-11-7-2/h14-23,26-27,41H,6-13,24-25H2,1-5H3,(H,39,40)/b37-32+,38-33+
    2.1.3 InChI Key
    LCULPNBYCKULDR-VGWJSVSZSA-N
    2.1.4 Canonical SMILES
    CCCCC(CC)COC1=CC(=O)C(=C2NC(=C3C=CC(=CC3=O)OCC(CC)CCCC)N=C(N2)C4=CC=C(C=C4)OC)C=C1
    2.1.5 Isomeric SMILES
    CCCCC(CC)COC1=CC(=O)/C(=C\2/N/C(=C/3\C=CC(=CC3=O)OCC(CC)CCCC)/N=C(N2)C4=CC=C(C=C4)OC)/C=C1
    2.2 Create Date
    2006-11-22
    3 Chemical and Physical Properties
    Molecular Weight 627.8 g/mol
    Molecular Formula C38H49N3O5
    XLogP38.8
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count16
    Exact Mass627.36722167 g/mol
    Monoisotopic Mass627.36722167 g/mol
    Topological Polar Surface Area98.2 A^2
    Heavy Atom Count46
    Formal Charge0
    Complexity1290
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count2
    Defined Bond Stereocenter Count2
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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    13-May-2023
    03-Oct-2024
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