Chem
J-GLOBAL ID：200907086673767950   Nikkaji number：J2.076.213F

5,5′-[(3,3′-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′-[(3,3′-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/c1-19-37-39-41-45-57-49-59(47-43-44-48-76-91-72(33-15)68(29-11)85(101-91)53-81-64(25-7)60(21-3)77(97-81)51-78-61(22-4)65(26-8)82(98-78)54-86-69(30-12)73(34-16)92(76)102-86)105-95(57)96-58(46-42-40-38-20-2)50-89(106-96)90-93-74(35-17)70(31-13)87(103-93)55-83-66(27-9)62(23-5)79(99-83)52-80-63(24-6)67(28-10)84(100-80)56-88-71(32-14)75(36-18)94(90)104-88/h49-56,97,99,102,104H,19-42,45-46H2,1-18H3/b77-51-,78-51-,79-52-,80-52-,81-53-,82-54-,83-55-,84-56-,85-53-,86-54-,87-55-,88-56-,91-76-,92-76-,93-90-,94-90-
InChI key： RNDUBKHUZKOFLG-GBAOVUJBSA-N
SMILES： CCCCCCc1cc(sc1c1sc(cc1CCCCCC)/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  (3)：
  • 5,5′-[(3,3′-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-[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]-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-[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]-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′-[(3,3′-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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