Chem
J-GLOBAL ID：201207040019798930   Nikkaji number：J3.084.410F

3-[5-[5,6-Bis(hexyloxy)-7-[4-(diphenylamino)phenylethynyl]-2,1,3-benzothiadiazole-4-yl]-2-thienyl]-2-cyanoacrylic acid

3-[5-[5,6-ビス(ヘキシルオキシ)-7-[4-(ジフェニルアミノ)フェニルエチニル]-2,1,3-ベンゾチアジアゾール-4-イル]-2-チエニル]-2-シアノアクリル酸
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： C46H44N4O4S2
Molecular formula furigana： C46-H44-N4-O4-S2
Molecular weight： 781.000
InChI： InChI=1S/C46H44N4O4S2/c1-3-5-7-15-29-53-44-39(27-23-33-21-24-37(25-22-33)50(35-17-11-9-12-18-35)36-19-13-10-14-20-36)42-43(49-56-48-42)41(45(44)54-30-16-8-6-4-2)40-28-26-38(55-40)31-34(32-47)46(51)52/h9-14,17-22,24-26,28,31H,3-8,15-16,29-30H2,1-2H3,(H,51,52)
InChI key： KHTIXDCBUPSGPV-UHFFFAOYSA-N
SMILES： CCCCCCOc1c(OCCCCCC)c(c2ccc(C=C(C#N)C(=O)O)s2)c2nsnc2c1C#Cc1ccc(cc1)N(c1ccccc1)c1ccccc1
Systematic name  (3)：
  • 3-[5-[5,6-ビス(ヘキシルオキシ)-7-[4-(ジフェニルアミノ)フェニルエチニル]-2,1,3-ベンゾチアジアゾール-4-イル]-2-チエニル]-2-シアノアクリル酸
  • 2-シアノ-3-[5-(7-{2-[4-(ジフェニルアミノ)フェニル]エチニル}-5,6-ビス(ヘキシルオキシ)-2,1,3-ベンゾチアジアゾール-4-イル)チオフェン-2-イル]プロパ-2-エン酸
  • 2-cyano-3-[5-(7-{2-[4-(diphenylamino)phenyl]ethynyl}-5,6-bis(hexyloxy)-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]prop-2-enoic acid
Other name (1)：
  • 3-[5-[5,6-Bis(hexyloxy)-7-[4-(diphenylamino)phenylethynyl]-2,1,3-benzothiadiazole-4-yl]-2-thienyl]-2-cyanoacrylic acid
Thsaurus map：
Thesaurus Map

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