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

ACM571177667-1

Product Name

[6,6]-Phenyl-C61-butyric Acid Butyl Ester

Structure

CAS

571177-66-7

Category

Semiconducting Materials

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

722.8g/mol

Molecular Formula

C55H30O2

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/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

Complexity

2370

Covalently-Bonded Unit Count

Exact Mass

722.22458g/mol

Formal Charge

Heavy Atom Count

Monoisotopic Mass

722.22458g/mol

Rotatable Bond Count