Chem
J-GLOBAL ID:200907017956339707   Nikkaji number:J2.759.609F

22,72,122,172-Tetrakis(adamantane-1-ylthio)phthalocyanine

22,72,122,172-テトラキス(アダマンタン-1-イルチオ)フタロシアニン
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: C72H74N8S4
Molecular formula furigana: C72-H74-N8-S4
Molecular weight: 1179.680
InChI: InChI=1S/C72H74N8S4/c1-5-53-57(21-49(1)81-69-25-37-9-38(26-69)11-39(10-37)27-69)65-73-61(53)77-66-58-22-50(82-70-28-40-12-41(29-70)14-42(13-40)30-70)2-6-54(58)63(74-66)79-68-60-24-52(84-72-34-46-18-47(35-72)20-48(19-46)36-72)4-8-56(60)64(76-68)80-67-59-23-51(3-7-55(59)62(75-67)78-65)83-71-31-43-15-44(32-71)17-45(16-43)33-71/h1-8,21-24,37-48H,9-20,25-36H2,(H2,73,74,75,76,77,78,79,80)/t37-,38?,39?,40-,41?,42?,43-,44?,45?,46-,47?,48?,69-,70-,71-,72-
InChI key: ILBHUQMCNLOOTF-ARWZCOKDSA-N
SMILES: C1C2CC3C[C@H]1C[C@](C2)(C3)Sc1ccc2/C/3=N/c4[nH]c(/N=C/5\N=C(/N=c/6\[nH]/c(=N\C(=N3)c2c1)/c1c6cc(S[C@@]23CC6C[C@@H](CC(C6)C2)C3)cc1)c1c5cc(S[C@@]23CC5C[C@@H](CC(C5)C2)C3)cc1)c1c4cc(S[C@@]23CC4C[C@@H](CC(C4)C2)C3)cc1
Systematic name  (3):
  • 22,72,122,172-テトラキス(アダマンタン-1-イルチオ)フタロシアニン
  • 33-(アダマンタン-1-イルスルファニル)-6,15,24-トリス[(3r)-アダマンタン-1-イルスルファニル]-2,11,20,29,37,38,39,40-オクタアザノナシクロ[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]テトラコンタ-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-ノナデカエン
  • 33-(adamantan-1-ylsulfanyl)-6,15,24-tris[(3r)-adamantan-1-ylsulfanyl]-2,11,20,29,37,38,39,40-octaazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
Other name (1):
  • 22,72,122,172-Tetrakis(adamantane-1-ylthio)phthalocyanine
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