Description
(6,6)-Phenyl-C71 Butyric Acid Methyl Ester, mixture of isomers ([70]PCBM) is a functionalized fullerene n-type semiconductor for use in organic solar cells and heterojunction thin film organic field transistors (OFETs).
Synonyms
Methyl [6,6]-Phenyl-C71-butyrate (mixture of isomers)
[70]PCBM (mixture of isomers)
[70]PCBM (mixture of isomers)
Molecular Weight
1031.01
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
InChI Key
AZSFNTBGCTUQFX-UHFFFAOYSA-N
Melting Point
260 °C
Purity
>98.0%HPLC
Appearance
Black powder to crystal
Storage
Store under inert gas
Complexity
4760
Covalently-Bonded Unit Count
1
Exact Mass
1030.09938g/mol
Formal Charge
0
H-Bond Acceptor
2
H-Bond Donor
0
Heavy Atom Count
84
MDL Number
MFCD09842750
Monoisotopic Mass
1030.09938g/mol
Rotatable Bond Count
6
