CAS 571177-66-7 [6,6]-Phenyl-C61 butyric acid butyl ester

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[6,6]-Phenyl-C61 butyric acid butyl ester

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Catalog Number

ACM571177667-2

Product Name

[6,6]-Phenyl-C61 butyric acid butyl ester

Structure

CAS

571177-66-7

Category

Carbon Nanomaterials

Synonyms

1-(3-Butoxycarbonylpropyl)-1-phenyl-[6.6]C61,PCBB,PCB-C4

Description

[6,6]-Phenyl-C61 butyric acid butyl ester ([60]PCB-C4) is a fullerene derivative that is used as an acceptor molecule with good field effect mobility in organic electronics. It has a structural similarity to PCBM based fullerene and its aliphatic groups facilitate an increase in its solubility.

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

C55H30O2

Canonical SMILES

CCCCOC(=O)CCCC2(c1ccccc1)C34c5c6c7c8c9c%10c(c%11c%12c3c%13c5c%14c%15c6c%16c7c%17c9c%18c%19c%10c%20c%11c%21c%12c%22c%13c%23c%14c%24c%15c%25c%16c%26c%17c%18c%27c%28c%19c%20c%29c%21c%30c%22c%23c%31c%24c%32c%25c%26c%27c%33c%28c%29c%30c%31c%32%33)C248

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

Melting Point

2-8°C

Application

[60]PCB-C4 is a conducting polymer, which can be used in a variety of applications such as organic photovoltaic cells (OPVs) and bulk heterojunction (BHJ) solar cells.

Storage

2-8 °C

Complexity

2370

Covalently-Bonded Unit Count

Exact Mass

722.22458g/mol

Formal Charge

Heavy Atom Count

MDL Number

MFCD09842755

Monoisotopic Mass