Chem
J-GLOBAL ID：200907063578350740   Nikkaji number：J1.219.071I

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

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]-2,2′-ビ(3-ヘキシルチオフェン)
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/c1-19-37-39-41-47-61-53-63(49-43-45-51-81-95-77(33-15)73(29-11)91(105-95)57-87-69(25-7)65(21-3)83(101-87)55-84-66(22-4)70(26-8)88(102-84)58-92-74(30-12)78(34-16)96(81)106-92)109-99(61)100-62(48-42-40-38-20-2)54-64(110-100)50-44-46-52-82-97-79(35-17)75(31-13)93(107-97)59-89-71(27-9)67(23-5)85(103-89)56-86-68(24-6)72(28-10)90(104-86)60-94-76(32-14)80(36-18)98(82)108-94/h53-60,101,103,106,108H,19-42,47-48H2,1-18H3/b83-55-,84-55-,85-56-,86-56-,87-57-,88-58-,89-59-,90-60-,91-57-,92-58-,93-59-,94-60-,95-81-,96-81-,97-82-,98-82-
InChI key： MLGGLLMSKVZCNR-CXMIMJEZSA-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#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  (5)：
  • 5,5′-[3,3′-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]-2,2′-ビ(3-ヘキシルチオフェン)
  • 3,3′-ジヘキシル-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]-2,2′-ビチオフェン
  • 2-{4-[3,3'-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-[3,3'-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 (3)：
  • 5,5′-[3,3′-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)
  • 5,5′-Bis[4-(2,3,7,8,12,13,17,18-octaethyl-21H,23H-porphyrin-5-yl)-1,3-butadiynyl]-2,2′-bi(3-hexylthiophene)
  • 3,3′-Dihexyl-5,5′-bis[4-(2,3,7,8,12,13,17,18-octaethyl-21H,23H-porphyrin-5-yl)-1,3-butadiynyl]-2,2′-bithiophene
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