Chem
J-GLOBAL ID：200907025280907980   Nikkaji number：J2.076.221G

4,4′-Dihexyl-5-[4-(2,3,7,8,12,13,17,18-octaethyl-21H,23H-porphyrin-5-yl)-1,3-butadiynyl]-2,2′-bithiophene

4,4′-ジヘキシル-5-[4-(2,3,7,8,12,13,17,18-オクタエチル-21H,23H-ポルフィリン-5-イル)-1,3-ブタジイニル]-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： C60H74N4S2
Molecular formula furigana： C60-H74-N4-S2
Molecular weight： 915.400
InChI： InChI=1S/C60H74N4S2/c1-11-21-23-25-29-39-33-57(65-38-39)58-34-40(30-26-24-22-12-2)56(66-58)32-28-27-31-49-59-47(19-9)45(17-7)54(63-59)36-52-43(15-5)41(13-3)50(61-52)35-51-42(14-4)44(16-6)53(62-51)37-55-46(18-8)48(20-10)60(49)64-55/h33-38,61,64H,11-26,29-30H2,1-10H3/b50-35-,51-35-,52-36-,53-37-,54-36-,55-37-,59-49-,60-49-
InChI key： YLSSWZYVKFLUMR-RMKXSSHQSA-N
SMILES： CCCCCCc1csc(c1)c1cc(CCCCCC)c(s1)C#CC#C/C/1=C\2/N=C(/C=c/3\[nH]/c(=C\C4=N/C(=C\c5[nH]c1c(CC)c5CC)/C(=C4CC)CC)/c(CC)c3CC)C(=C2CC)CC
Systematic name  (4)：
  • 4,4′-ジヘキシル-5-[4-(2,3,7,8,12,13,17,18-オクタエチル-21H,23H-ポルフィリン-5-イル)-1,3-ブタジイニル]-2,2′-ビチオフェン
  • 5-[4-(2,3,7,8,12,13,17,18-オクタエチル-21H,23H-ポルフィリン-20-イル)-1,3-ブタジイニル]-4,4′-ジヘキシル-2,2′-ビチオフェン
  • 2-(4-{4,4'-ジヘキシル-[2,2'-ビチオフェン]-5-イル}ブタ-1,3-ジイン-1-イル)-4,5,9,10,14,15,19,20-オクタエチル-21,22,23,24-テトラアザペンタシクロ[16.2.1.13,6.18,11.113,16]テトラコサ-1,3,5,7,9,11(23),12,14,16,18(21),19-ウンデカエン
  • 2-(4-{4,4'-dihexyl-[2,2'-bithiophen]-5-yl}buta-1,3-diyn-1-yl)-4,5,9,10,14,15,19,20-octaethyl-21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene
Other name (2)：
  • 4,4′-Dihexyl-5-[4-(2,3,7,8,12,13,17,18-octaethyl-21H,23H-porphyrin-5-yl)-1,3-butadiynyl]-2,2′-bithiophene
  • 5-[4-(2,3,7,8,12,13,17,18-Octaethyl-21H,23H-porphyrin-20-yl)-1,3-butadiynyl]-4,4′-dihexyl-2,2′-bithiophene
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