Chem
J-GLOBAL ID：200907051817023758
Nikkaji number：J2.076.211J
5,5′-[(1,3-Butadiyne-1,4-diyl)bis(3,3′-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)
5,5′-[(1,3-ブタジイン-1,4-ジイル)ビス(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)
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
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
Molecular formula： C124H146N8S4
Molecular formula furigana： C124-H146-N8-S4
Molecular weight： 1876.830
InChI：
InChI=1S/C124H146N8S4/c1-21-41-45-49-59-79-69-83(133-121(79)123-81(61-51-47-43-23-3)71-85(135-123)65-55-57-67-103-117-99(37-17)95(33-13)113(129-117)75-109-91(29-9)87(25-5)105(125-109)73-106-88(26-6)92(30-10)110(126-106)76-114-96(34-14)100(38-18)118(103)130-114)63-53-54-64-84-70-80(60-50-46-42-22-2)122(134-84)124-82(62-52-48-44-24-4)72-86(136-124)66-56-58-68-104-119-101(39-19)97(35-15)115(131-119)77-111-93(31-11)89(27-7)107(127-111)74-108-90(28-8)94(32-12)112(128-108)78-116-98(36-16)102(40-20)120(104)132-116/h69-78,125,127,130,132H,21-52,59-62H2,1-20H3/b105-73-,106-73-,107-74-,108-74-,109-75-,110-76-,111-77-,112-78-,113-75-,114-76-,115-77-,116-78-,117-103-,118-103-,119-104-,120-104-
InChI key：
JBXLCWMYXUGKJC-BVWHOCQASA-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#Cc1cc(CCCCCC)c(s1)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 (3)：
- 5,5′-[(1,3-ブタジイン-1,4-ジイル)ビス(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)
- 2-[4-(5'-{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}-3,3'-ジヘキシル-[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-(5'-{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}-3,3'-dihexyl-[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
- 5,5′-[(1,3-Butadiyne-1,4-diyl)bis(3,3′-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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