Chem
J-GLOBAL ID：200907029957359475   Nikkaji number：J1.511.513K

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

5,5′-ビス[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]-3,4′-ジヘキシル-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： C100H118N8S2
Molecular formula furigana： C100-H118-N8-S2
Molecular weight： 1496.220
InChI： InChI=1S/C100H118N8S2/c1-19-37-39-41-47-61-54-95(110-94(61)52-46-45-51-81-98-78(35-17)74(31-13)92(107-98)59-88-70(27-9)66(23-5)84(103-88)56-85-67(24-6)71(28-10)89(104-85)60-93-75(32-14)79(36-18)99(81)108-93)100-62(48-42-40-38-20-2)53-63(109-100)49-43-44-50-80-96-76(33-15)72(29-11)90(105-96)57-86-68(25-7)64(21-3)82(101-86)55-83-65(22-4)69(26-8)87(102-83)58-91-73(30-12)77(34-16)97(80)106-91/h53-60,101,103,106,108H,19-42,47-48H2,1-18H3/b82-55-,83-55-,84-56-,85-56-,86-57-,87-58-,88-59-,89-60-,90-57-,91-58-,92-59-,93-60-,96-80-,97-80-,98-81-,99-81-
InChI key： LTIPUZKTXNQGNF-DRCVZENASA-N
SMILES： CCCCCCc1cc(sc1C#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)c1sc(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
Systematic name  (4)：
  • 5,5′-[3,4′-ジヘキシル-2,2′-ビチオフェン-5,5′-ジイルビス(1,3-ブタジイン-4,1-ジイル)]ビス(2,3,7,8,12,13,17,18-オクタエチル-21H,23H-ポルフィリン)
  • 5,5′-ビス[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]-3,4′-ジヘキシル-2,2′-ビチオフェン
  • 2-{4-[3',4-ジヘキシル-5'-(4-{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-イル}ブタ-1,3-ジイン-1-イル)-[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-[3',4-dihexyl-5'-(4-{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-undecaen-2-yl}buta-1,3-diyn-1-yl)-[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)：
  • 5,5′-Bis[4-(2,3,7,8,12,13,17,18-octaethyl-21H,23H-porphyrin-5-yl)-1,3-butadiynyl]-3,4′-dihexyl-2,2′-bithiophene
  • 5,5′-[3,4′-Dihexyl-2,2′-bithiophene-5,5′-diylbis(1,3-butadiyne-4,1-diyl)]bis(2,3,7,8,12,13,17,18-octaethyl-21H,23H-porphyrin)
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