Chem
J-GLOBAL ID：200907036143876190
Nikkaji number：J2.076.212H
5,5′-[(3,3′-Dihexyl-2,2′-bithiophene-5,5′-diyl)bis(1,3-butadiyne-4,1-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′-[(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(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： C148H174N8S6
Molecular formula furigana： C148-H174-N8-S6
Molecular weight： 2257.440
InChI：
InChI=1S/C148H174N8S6/c1-23-45-51-57-71-97-85-103(77-63-65-79-105-87-99(73-59-53-47-25-3)145(159-105)147-101(75-61-55-49-27-5)89-107(161-147)81-67-69-83-125-139-121(41-19)117(37-15)135(153-139)93-131-113(33-11)109(29-7)127(149-131)91-128-110(30-8)114(34-12)132(150-128)94-136-118(38-16)122(42-20)140(125)154-136)157-143(97)144-98(72-58-52-46-24-2)86-104(158-144)78-64-66-80-106-88-100(74-60-54-48-26-4)146(160-106)148-102(76-62-56-50-28-6)90-108(162-148)82-68-70-84-126-141-123(43-21)119(39-17)137(155-141)95-133-115(35-13)111(31-9)129(151-133)92-130-112(32-10)116(36-14)134(152-130)96-138-120(40-18)124(44-22)142(126)156-138/h85-96,149,151,154,156H,23-62,71-76H2,1-22H3/b127-91-,128-91-,129-92-,130-92-,131-93-,132-94-,133-95-,134-96-,135-93-,136-94-,137-95-,138-96-,139-125-,140-125-,141-126-,142-126-
InChI key：
YNDWTWRNMLYCLR-FUVIXSLZSA-N
SMILES：
CCCCCCc1cc(sc1c1sc(cc1CCCCCC)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)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′-[(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(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-(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]-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-(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]-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′-[(3,3′-Dihexyl-2,2′-bithiophene-5,5′-diyl)bis(1,3-butadiyne-4,1-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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