Chem
J-GLOBAL ID：200907052596107176   Nikkaji number：J2.076.210A

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

5,5′-[(4,4′-ジヘキシル-2,2′-ビチオフェン-5,5′-ジイル)(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)
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： C96H118N8S2
Molecular formula furigana： C96-H118-N8-S2
Molecular weight： 1448.180
InChI： InChI=1S/C96H118N8S2/c1-19-37-39-41-45-57-49-89(105-88(57)48-44-43-47-75-92-71(33-15)67(29-11)84(101-92)53-80-63(25-7)59(21-3)76(97-80)51-77-60(22-4)64(26-8)81(98-77)54-85-68(30-12)72(34-16)93(75)102-85)90-50-58(46-42-40-38-20-2)96(106-90)91-94-73(35-17)69(31-13)86(103-94)55-82-65(27-9)61(23-5)78(99-82)52-79-62(24-6)66(28-10)83(100-79)56-87-70(32-14)74(36-18)95(91)104-87/h49-56,97,99,102,104H,19-42,45-46H2,1-18H3/b76-51-,77-51-,78-52-,79-52-,80-53-,81-54-,82-55-,83-56-,84-53-,85-54-,86-55-,87-56-,92-75-,93-75-,94-91+,95-91+
InChI key： INLOXFVEVPRKPA-SAAWTCLOSA-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/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  (3)：
  • 5,5′-[(4,4′-ジヘキシル-2,2′-ビチオフェン-5,5′-ジイル)(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'-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]-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-[4,4'-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]-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 (1)：
  • 5,5′-[(4,4′-Dihexyl-2,2′-bithiophene-5,5′-diyl)(1,3-butadiyne-4,1-diyl)]bis(2,3,7,8,12,13,17,18-octaethyl-21H,23H-porphyrin)
Thsaurus map：
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