CAS 609771-63-3 [6,6]-Phenyl-C71-butyric Acid Methyl Ester (mixture of isomers) [for organic electronics]

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[6,6]-Phenyl-C71-butyric Acid Methyl Ester (mixture of isomers) [for organic electronics]

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Catalog Number

ACM609771633-2

Product Name

[6,6]-Phenyl-C71-butyric Acid Methyl Ester (mixture of isomers) [for organic electronics]

Structure

CAS

609771-63-3

Category

Organic Semiconductors

Molecular Weight

1031g/mol

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(60)64-58(46)66-56(48)62(52)70-71-63(53)57(49)67-59(47)65(55)73(77(81)69(61)68)75(67)79(71)82(80,81)78(70)74(66)72(64)76/h2-4,6-7H,5,8-9H2,1H3

InChI Key

AZSFNTBGCTUQFX-UHFFFAOYSA-N

Complexity

4760

Covalently-Bonded Unit Count

Exact Mass

1030.09938g/mol

Formal Charge

Heavy Atom Count

Monoisotopic Mass

1030.09938g/mol

Rotatable Bond Count