Chem
J-GLOBAL ID：200907008616987845   Nikkaji number：J1.219.069G

4,4′-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

4,4′-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
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/c1-19-37-39-41-47-61-53-95(109-93(61)51-45-43-49-79-97-75(33-15)71(29-11)89(105-97)57-85-67(25-7)63(21-3)81(101-85)55-82-64(22-4)68(26-8)86(102-82)58-90-72(30-12)76(34-16)98(79)106-90)96-54-62(48-42-40-38-20-2)94(110-96)52-46-44-50-80-99-77(35-17)73(31-13)91(107-99)59-87-69(27-9)65(23-5)83(103-87)56-84-66(24-6)70(28-10)88(104-84)60-92-74(32-14)78(36-18)100(80)108-92/h53-60,101,103,106,108H,19-42,47-48H2,1-18H3/b81-55-,82-55-,83-56-,84-56-,85-57-,86-58-,87-59-,88-60-,89-57-,90-58-,91-59-,92-60-,97-79-,98-79-,99-80-,100-80-
InChI key： IAFACSQZHWARRS-IOEWVBBPSA-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)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  (6)：
  • 5,5′-[4,4′-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]-4,4′-ジヘキシル-2,2′-ビチオフェン
  • 4,4′-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
  • 5,5′-[(4,4′-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)
  • 2-{4-[4,4'-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
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Other name (4)：
  • 5,5′-[4,4′-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)
  • 5,5′-Bis[4-(2,3,7,8,12,13,17,18-octaethyl-21H,23H-porphyrin-5-yl)-1,3-butadiynyl]-4,4′-dihexyl-2,2′-bithiophene
  • 4,4′-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
  • 5,5′-[(4,4′-Dihexyl-2,2′-bithiophene-5,5′-diyl)bis(1,3-butadiyne-4,1-diyl)]bis(2,3,7,8,12,13,17,18-octaethyl-21H,23H-porphyrin)
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