Chem
J-GLOBAL ID：201507008493300511   Nikkaji number：J3.443.639H

3-[5-[4-[Bis[4′-(hexyloxy)-1,1′-biphenyl-4-yl]amino]phenyl]-3,4-ethylenedioxythiophene-2-yl]-2-cyanopropenoic acid

3-[5-[4-[ビス[4′-(ヘキシルオキシ)-1,1′-ビフェニル-4-イル]アミノ]フェニル]-3,4-エチレンジオキシチオフェン-2-イル]-2-シアノプロペン酸
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： C52H52N2O6S
Molecular formula furigana： C52-H52-N2-O6-S
Molecular weight： 833.060
InChI： InChI=1S/C52H52N2O6S/c1-3-5-7-9-31-57-46-27-17-39(18-28-46)37-11-21-43(22-12-37)54(44-23-13-38(14-24-44)40-19-29-47(30-20-40)58-32-10-8-6-4-2)45-25-15-41(16-26-45)51-50-49(59-33-34-60-50)48(61-51)35-42(36-53)52(55)56/h11-30,35H,3-10,31-34H2,1-2H3,(H,55,56)
InChI key： VJMKGWTWYBPHAL-UHFFFAOYSA-N
SMILES： CCCCCCOc1ccc(cc1)c1ccc(cc1)N(c1ccc(cc1)c1sc(C=C(C#N)C(=O)O)c2OCCOc12)c1ccc(cc1)c1ccc(OCCCCCC)cc1
Systematic name  (3)：
  • 3-[5-[4-[ビス[4′-(ヘキシルオキシ)-1,1′-ビフェニル-4-イル]アミノ]フェニル]-3,4-エチレンジオキシチオフェン-2-イル]-2-シアノプロペン酸
  • 3-[7-(4-{ビス[4'-(ヘキシルオキシ)-[1,1'-ビフェニル]-4-イル]アミノ}フェニル)-2H,3H-チエノ[3,4-b][1,4]ジオキシン-5-イル]-2-シアノプロパ-2-エン酸
  • 3-[7-(4-{bis[4'-(hexyloxy)-[1,1'-biphenyl]-4-yl]amino}phenyl)-2H,3H-thieno[3,4-b][1,4]dioxin-5-yl]-2-cyanoprop-2-enoic acid
Other name (1)：
  • 3-[5-[4-[Bis[4′-(hexyloxy)-1,1′-biphenyl-4-yl]amino]phenyl]-3,4-ethylenedioxythiophene-2-yl]-2-cyanopropenoic acid
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