Chem
J-GLOBAL ID：200907048699061665
Nikkaji number：J1.511.524F
5,5′-[(1,3-Butadiene-1,4-diyl)bis[(4,4′-dihexyl-2,2′-bithiophene-5,5′-diyl)(1,3-butadiene-1,4-diyl)]]bis(2,3,7,8,12,13,17,18-octaethyl-21H,23H-porphyrin)
5,5′-[(1,3-ブタジエン-1,4-ジイル)ビス[(4,4′-ジヘキシル-2,2′-ビチオフェン-5,5′-ジイル)(1,3-ブタジエン-1,4-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： C124H158N8S4
Molecular formula furigana： C124-H158-N8-S4
Molecular weight： 1888.920
InChI：
InChI=1S/C124H158N8S4/c1-21-41-45-49-59-79-69-117(133-113(79)65-55-53-63-99-121-95(37-17)91(33-13)109(129-121)75-105-87(29-9)83(25-5)101(125-105)73-102-84(26-6)88(30-10)106(126-102)76-110-92(34-14)96(38-18)122(99)130-110)119-71-81(61-51-47-43-23-3)115(135-119)67-57-58-68-116-82(62-52-48-44-24-4)72-120(136-116)118-70-80(60-50-46-42-22-2)114(134-118)66-56-54-64-100-123-97(39-19)93(35-15)111(131-123)77-107-89(31-11)85(27-7)103(127-107)74-104-86(28-8)90(32-12)108(128-104)78-112-94(36-16)98(40-20)124(100)132-112/h53-58,63-78,125,127,130,132H,21-52,59-62H2,1-20H3/b63-53?,64-54?,65-55?,66-56?,67-57?,68-58?,101-73-,102-73-,103-74-,104-74-,105-75-,106-76-,107-77-,108-78-,109-75-,110-76-,111-77-,112-78-,121-99-,122-99-,123-100-,124-100-
InChI key：
RGOHCYDFFKEWNB-XQXVZEDLSA-N
SMILES：
CCCCCCc1cc(sc1C=CC=Cc1sc(cc1CCCCCC)c1cc(CCCCCC)c(C=CC=C/C/2=C\3/N=C(/C=c/4\[nH]/c(=C\C5=N/C(=C\c6[nH]c2c(CC)c6CC)/C(=C5CC)CC)/c(CC)c4CC)C(=C3CC)CC)s1)c1cc(CCCCCC)c(C=CC=C/C/2=C\3/N=C(/C=c/4\[nH]/c(=C\C5=N/C(=C\c6[nH]c2c(CC)c6CC)/C(=C5CC)CC)/c(CC)c4CC)C(=C3CC)CC)s1
Systematic name (3)：
- 5,5′-[(1,3-ブタジエン-1,4-ジイル)ビス[(4,4′-ジヘキシル-2,2′-ビチオフェン-5,5′-ジイル)(1,3-ブタジエン-1,4-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-[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-ジエン-1-イル)-[2,2'-ビチオフェン]-5-イル]ブタ-1,3-ジエン-1-イル}-4,4'-ジヘキシル-[2,2'-ビチオフェン]-5-イル)ブタ-1,3-ジエン-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-[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-dien-1-yl)-[2,2'-bithiophen]-5-yl]buta-1,3-dien-1-yl}-4,4'-dihexyl-[2,2'-bithiophen]-5-yl)buta-1,3-dien-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-Butadiene-1,4-diyl)bis[(4,4′-dihexyl-2,2′-bithiophene-5,5′-diyl)(1,3-butadiene-1,4-diyl)]]bis(2,3,7,8,12,13,17,18-octaethyl-21H,23H-porphyrin)
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