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  • [6,6]-Phenyl-C61-butyric Acid Butyl Ester

  • [6,6]-Phenyl-C61-butyric Acid Butyl Ester

    Catalog Number
    ACM571177667-1
    CAS Number
    571177-66-7
    Product Name
    [6,6]-Phenyl-C61-butyric Acid Butyl Ester
    Structure
    Category
    Semiconducting Materials; Carbon Nanomaterials; Dye-Sensitized Solar Cell (DSSC) Materials; Electronic Materials; Organic Solar Cell (OPV) Materials
    IUPAC Name
    butyl 4-[(28S,30R)-29-phenyl-29-heptadecacyclo[10.8.8.813,17.55,28.04,22.08,32.09,30.016,40.020,35.021,36.023,33.024,37.025,31.026,38.027,41.028,30.034,39]hentetraconta-1(20),2,4,6,8,10,12,14,16,18,21,23,25(31),26,32,34,36,38,40-nonadecaenyl]butanoate
    Molecular Weight
    722.8g/mol
    Molecular Formula
    C55H30O2
    Canonical SMILES
    CCCCOC(=O)CCCC1(C23C14C5=C6C=CC7=C8C=CC9=C1C=CC%10=C%11C=CC(=C2C=C5)C2=C%11C5=C%11C%12=C(C1=C%105)C9=C8C1=C%12C(=C4C6=C71)C%11=C32)C1=CC=CC=C1
    InChI
    InChI=1S/C55H30O2/c1-2-3-22-57-34(56)10-7-21-53(23-8-5-4-6-9-23)54-32-19-20-33-31-18-16-29-27-14-12-25-24-11-13-26-28-15-17-30(32)41-39(28)44-37(26)35(24)43-36(25)38(27)45-40(29)42(31)52(55(33,53)54)50-48(45)46(43)47(44)49(50)51(41)54/h4-6,8-9,11-20H,2-3,7,10,21-22H2,1H3/t53?,54-,55+
    InChI Key
    FZYQHMHIALEGMG-MVOHYUIRSA-N
    Complexity
    2370
    Covalently-Bonded Unit Count
    1
    Exact Mass
    722.22458g/mol
    Formal Charge
    0
    Heavy Atom Count
    57
    Monoisotopic Mass
    722.22458g/mol
    Rotatable Bond Count
    9
    XLogP3
    14.7
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