Chem
J-GLOBAL ID：200907059008144448   Nikkaji number：J1.940.714D

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

3,3′-ジヘキシル-5-エチニル-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： C62H74N4S2
Molecular formula furigana： C62-H74-N4-S2
Molecular weight： 939.420
InChI： InChI=1S/C62H74N4S2/c1-12-23-25-27-31-40-35-42(14-3)67-61(40)62-41(32-28-26-24-13-2)36-43(68-62)33-29-30-34-52-59-50(21-10)48(19-8)57(65-59)38-55-46(17-6)44(15-4)53(63-55)37-54-45(16-5)47(18-7)56(64-54)39-58-49(20-9)51(22-11)60(52)66-58/h3,35-39,63,66H,12-13,15-28,31-32H2,1-2,4-11H3/b53-37-,54-37-,55-38-,56-39-,57-38-,58-39-,59-52-,60-52-
InChI key： QKILYOIYXQRQSK-TYGRJIQHSA-N
SMILES： CCCCCCc1cc(sc1c1sc(cc1CCCCCC)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)C#C
Systematic name  (4)：
  • 3,3′-ジヘキシル-5-エチニル-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
  • 3,3′-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]-5′-エチニル-2,2′-ビチオフェン
  • 4,5,9,10,14,15,19,20-オクタエチル-2-(4-{5'-エチニル-3,3'-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)-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
  • 4,5,9,10,14,15,19,20-octaethyl-2-(4-{5'-ethynyl-3,3'-dihexyl-[2,2'-bithiophen]-5-yl}buta-1,3-diyn-1-yl)-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)：
  • 3,3′-Dihexyl-5-ethynyl-5′-[4-(2,3,7,8,12,13,17,18-octaethyl-21H,23H-porphyrin-5-yl)-1,3-butadiynyl]-2,2′-bithiophene
  • 3,3′-Dihexyl-5-[4-(2,3,7,8,12,13,17,18-octaethyl-21H,23H-porphyrin-5-yl)-1,3-butadiynyl]-5′-ethynyl-2,2′-bithiophene
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