Chem
J-GLOBAL ID：200907095077617699
Nikkaji number：J786.164H
72,122,172-Tri-tert-butyl-22-(p-tolylsulfonyl)phthalocyanine
72,122,172-トリ-tert-ブチル-22-(p-トリルスルホニル)フタロシアニン
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： C51H48N8O2S
Molecular formula furigana： C51-H48-N8-O2-S
Molecular weight： 837.060
InChI：
InChI=1S/C51H48N8O2S/c1-27-11-16-31(17-12-27)62(60,61)32-18-22-36-40(26-32)48-58-43-35-21-15-30(51(8,9)10)25-39(35)46(56-43)54-41-33-19-13-28(49(2,3)4)23-37(33)45(52-41)53-42-34-20-14-29(50(5,6)7)24-38(34)47(55-42)57-44(36)59-48/h11-26H,1-10H3,(H2,52,53,54,55,56,57,58,59)
InChI key：
RDPNZPQMAZFSLF-UHFFFAOYSA-N
SMILES：
Cc1ccc(cc1)S(=O)(=O)c1ccc2c(c1)c1/N=C/3\N=C(/N=c/4\[nH]/c(=N\C5=N/C(=N\c2[nH]1)/c1cc(ccc51)C(C)(C)C)/c1cc(ccc41)C(C)(C)C)c1cc(ccc31)C(C)(C)C
Systematic name (3)：
- 72,122,172-トリ-tert-ブチル-22-(p-トリルスルホニル)フタロシアニン
- 15,24,33-トリ-tert-ブチル-6-(4-メチルベンゼンスルホニル)-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
- 15,24,33-tri-tert-butyl-6-(4-methylbenzenesulfonyl)-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
- 72,122,172-Tri-tert-butyl-22-(p-tolylsulfonyl)phthalocyanine
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