Chem
J-GLOBAL ID：200907086730554046   Nikkaji number：J1.940.712H

4,4′-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

4,4′-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/c1-12-23-25-27-31-40-35-59(67-57(40)22-11)60-36-41(32-28-26-24-13-2)58(68-60)34-30-29-33-50-61-48(20-9)46(18-7)55(65-61)38-53-44(16-5)42(14-3)51(63-53)37-52-43(15-4)45(17-6)54(64-52)39-56-47(19-8)49(21-10)62(50)66-56/h11,35-39,63,66H,12-21,23-28,31-32H2,1-10H3/b51-37-,52-37-,53-38-,54-39-,55-38-,56-39-,61-50-,62-50-
InChI key： TXESKBPSYAWOPS-IRNMPXHUSA-N
SMILES： CCCCCCc1cc(sc1C#C)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-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
  • 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]-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-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)-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-4,4'-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)：
  • 4,4′-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
  • 4,4′-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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