Chem
J-GLOBAL ID:200907025269917167   Nikkaji number:J2.195.587F

5,5′′-(1,3-Butadiyne-1,4-diyl)bis[3-octyl-5′-[6-(3′-octyl-2,2′-bithiophene-5-yl)hexyl]-2,2′-bithiophene]

5,5′′-(1,3-ブタジイン-1,4-ジイル)ビス[3-オクチル-5′-[6-(3′-オクチル-2,2′-ビチオフェン-5-イル)ヘキシル]-2,2′-ビチオフェン]
Substance type:
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula: C80H106S8
Molecular formula furigana: C80-H106-S8
Molecular weight: 1324.210
InChI: InChI=1S/C80H106S8/c1-5-9-13-17-21-29-39-63-57-59-81-77(63)73-53-49-67(83-73)43-33-25-27-35-45-69-51-55-75(85-69)79-65(41-31-23-19-15-11-7-3)61-71(87-79)47-37-38-48-72-62-66(42-32-24-20-16-12-8-4)80(88-72)76-56-52-70(86-76)46-36-28-26-34-44-68-50-54-74(84-68)78-64(58-60-82-78)40-30-22-18-14-10-6-2/h49-62H,5-36,39-46H2,1-4H3
InChI key: LZRPCHVKHWHAFF-UHFFFAOYSA-N
SMILES: CCCCCCCCc1ccsc1c1ccc(CCCCCCc2ccc(s2)c2sc(cc2CCCCCCCC)C#CC#Cc2cc(CCCCCCCC)c(s2)c2ccc(CCCCCCc3ccc(s3)c3sccc3CCCCCCCC)s2)s1
Systematic name  (3):
  • 5,5′′-(1,3-ブタジイン-1,4-ジイル)ビス[3-オクチル-5′-[6-(3′-オクチル-2,2′-ビチオフェン-5-イル)ヘキシル]-2,2′-ビチオフェン]
  • 3-オクチル-5-{4-[3-オクチル-5'-(6-{3'-オクチル-[2,2'-ビチオフェン]-5-イル}ヘキシル)-[2,2'-ビチオフェン]-5-イル]ブタ-1,3-ジイン-1-イル}-5'-(6-{3'-オクチル-[2,2'-ビチオフェン]-5-イル}ヘキシル)-2,2'-ビチオフェン
  • 3-octyl-5-{4-[3-octyl-5'-(6-{3'-octyl-[2,2'-bithiophen]-5-yl}hexyl)-[2,2'-bithiophen]-5-yl]buta-1,3-diyn-1-yl}-5'-(6-{3'-octyl-[2,2'-bithiophen]-5-yl}hexyl)-2,2'-bithiophene
Other name (1):
  • 5,5′′-(1,3-Butadiyne-1,4-diyl)bis[3-octyl-5′-[6-(3′-octyl-2,2′-bithiophene-5-yl)hexyl]-2,2′-bithiophene]
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