[6,6]-Phenyl-C71-butyric Acid Methyl Ester (mixture of isomers) [for organic electronics]

Name: [6,6]-Phenyl-C71-butyric Acid Methyl Ester (mixture of isomers) [for organic electronics]
SKU: ACM609771633-2
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Catalog NumberACM609771633-2

CAS Number609771-63-3

CategorySmall Molecule Semiconductor Building Blocks; Carbon Nanomaterials; Dye-Sensitized Solar Cell (DSSC) Materials; Organic Field Effect Transistor (OFET) Materials; Organic Semiconductors; Organic Solar Cell (OPV) Materials; Perovskite Solar Cell (PSC) Materials

[6,6]-Phenyl-C71-butyric Acid Methyl Ester (mixture of isomers) [for organic electronics]

Molecular Weight

1031g/mol

Molecular Formula

C82H14O2

Canonical SMILES

COC(=O)CCCC1(C23C14C5=C6C7=C8C9=C1C%10=C%11C9=C9C%12=C%13C%14=C%15C%16=C%17C%18=C%19C%20=C%21C%22=C%23C%24=C%25C%26=C%27C%28=C(C%14=C%14C%12=C%11C%11=C%14C%28=C%26C%12=C%11C%10=C%10C%12=C%25C%23=C%11C%10=C1C7=C%11C%22=C6C4=C%21C%19=C2C%17=C1C%15=C%13C2=C9C8=C5C2=C31)C%16=C%18C%27=C%24%20)C1=CC=CC=C1

InChI

InChI=1S/C82H14O2/c1-84-11(83)8-5-9-80(10-6-3-2-4-7-10)81-76-68-60-50-40-33-24-18-12-13-15-17-16-14(12)20-27-22(16)31-32-23(17)28-21(15)30-26(19(13)24)35-41(33)51(50)61-55-45(35)37(30)47-39(28)49-43(32)53-52-42(31)48-38(27)46-36-29(20)25(18)34(40)44(36)54(60)64-58(46)66-56(48)62(52)70-71-63(53)57(49)67-59(47)65(55)73(77(81)69(61)68)75(67)79(71)82(80,81)78(70)74(66)72(64)76/h2-4,6-7H,5,8-9H2,1H3

InChI Key

AZSFNTBGCTUQFX-UHFFFAOYSA-N

Application

[6,6]-Phenyl-C71-butyric Acid Methyl Ester, commonly known as PCBM (C70), is a versatile compound used in the field of organic electronics. As a type of methanofullerene, it exhibits stronger absorption in the visible range compared to its C60 counterpart, making it an effective electron acceptor in various applications. PCBM (C70) can be blended with electron donors like P3HT and MDMO-PPV to create polymeric solar cells with high power conversion efficiency. This compound is not only valuable for its role in enhancing the performance of bulk heterojunction solar cells but also serves as a critical component in organic field-effect transistor (OFET) based applications. Its light brown to black solid form facilitates its integration into these advanced electronic devices.

Complexity

4760

Covalently-Bonded Unit Count

Exact Mass

1030.09938g/mol

Formal Charge

Heavy Atom Count

Monoisotopic Mass

1030.09938g/mol

Rotatable Bond Count

XLogP3

21.4