[6,6]-Phenyl-C61-butyric Acid Methyl Ester [for organic electronics]

Name: [6,6]-Phenyl-C61-butyric Acid Methyl Ester [for organic electronics]
SKU: ACM160848226-3
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Catalog NumberACM160848226-3

CAS Number160848-22-6

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-C61-butyric Acid Methyl Ester [for organic electronics]

Molecular Weight

910.9g/mol

Molecular Formula

C72H14O2

Canonical SMILES

COC(=O)CCCC1(C23C14C5=C6C7=C8C5=C9C1=C5C%10=C%11C%12=C%13C%10=C%10C1=C8C1=C%10C8=C%10C%14=C%15C%16=C%17C(=C%12C%12=C%17C%17=C%18C%16=C%16C%15=C%15C%10=C1C7=C%15C1=C%16C(=C%18C7=C2C2=C%10C(=C5C9=C42)C%11=C%12C%10=C%177)C3=C16)C%14=C%138)C1=CC=CC=C1

InChI

InChI=1S/C72H14O2/c1-74-11(73)8-5-9-70(10-6-3-2-4-7-10)71-66-59-52-40-32-23-14-12-13-15-18(14)27-34(32)42-43-35(27)33-24(15)26-22-17(13)20-19-16(12)21-25(23)38(40)46-44-30(21)28(19)36-37-29(20)31(22)45-47-39(26)41(33)53-55(43)64(63(66)54(42)52)67-60(53)58(47)62-51(45)49(37)56-48(36)50(44)61(57(46)59)68(71)65(56)69(62)72(67,70)71/h2-4,6-7H,5,8-9H2,1H3

InChI Key

MCEWYIDBDVPMES-UHFFFAOYSA-N

Application

[6,6]-Phenyl-C61-butyric Acid Methyl Ester, commonly known as PCBM, plays a crucial role in the realm of organic electronics as an n-type semiconductor. Its primary purpose is to serve as an electron transport material, capitalizing on its low cost and high surface area. This fullerene derivative is instrumental in various energy-based applications, such as organic photovoltaics (OPVs), perovskite solar cells (PSCs), field-effect transistors (FETs), and photodetectors. PCBM's functionalization enhances its solubility and diffusion ability in organic molecules beyond that of standard fullerenes like C60. Renowned for its high electron mobility, PCBM acts as an efficient electron acceptor in electrochemistry and is frequently utilized for electron transmission tasks. For optimal performance in OPVs, a 99% purity of PCBM is recommended, whereas its 99.5% purity variant is preferred for organic field-effect transistor (OFET) applications, where superior crystallization and mobility are paramount.

Complexity

4190

Covalently-Bonded Unit Count

Exact Mass

910.09938g/mol

Formal Charge

Heavy Atom Count

Monoisotopic Mass

910.09938g/mol

Rotatable Bond Count

XLogP3

18.3