Description
(6,6)-Phenyl-C61 Butyric Acid Butyl Ester (PCBB) is a functionalized fullerene n-type semiconductor for use in organic solar cells and heterojunction thin film organic field transistors (OFETs).
Synonyms
PCBB, [60]PCB-C4, Phenyl-C61 Butyric Acid Butyl Ester, 1-(3-Butoxycarbonylpropyl)-1-phenyl-[6.6]C61
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
952.96
Molecular Formula
C75H20O2
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/C75H20O2/c1-2-3-12-77-14(76)10-7-11-73(13-8-5-4-6-9-13)74-69-61-53-43-33-25-17-15-16-19-23-21(17)29-37-31(23)41-35-27(19)28-20(16)24-22-18(15)26(25)34-40-30(22)38-32(24)42-36(28)46-45(35)55-49(41)59-51(37)57(47(53)39(29)33)65(69)67(59)71-63(55)64
InChI Key
HNCPPCRVHRTKBD-UHFFFAOYSA-N
Melting Point
260 °C
Purity
>98.0%HPLC
Appearance
Brown to black powder
Storage
Store under inert gas
Complexity
2370
Covalently-Bonded Unit Count
1
Exact Mass
722.22458g/mol
Formal Charge
0
H-Bond Acceptor
2
H-Bond Donor
0
Heavy Atom Count
57
MDL Number
MFCD09842755
Monoisotopic Mass
722.22458g/mol
Rotatable Bond Count
9
