Chem
J-GLOBAL ID：200907083216379724
Nikkaji number：J786.166D
72,122,172-Tri-tert-butyl-22,23-dimethylphthalocyanine
72,122,172-トリ-tert-ブチル-22,23-ジメチルフタロシアニン
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： C46H46N8
Molecular formula furigana： C46-H46-N8
Molecular weight： 710.930
InChI：
InChI=1S/C46H46N8/c1-23-18-31-32(19-24(23)2)40-53-39(31)47-36-28-15-12-25(44(3,4)5)20-33(28)41(48-36)49-37-29-16-13-26(45(6,7)8)21-34(29)42(50-37)51-38-30-17-14-27(46(9,10)11)22-35(30)43(52-38)54-40/h12-22H,1-11H3,(H2,47,48,49,50,51,52,53,54)
InChI key：
KKXACTFGKUIQDS-UHFFFAOYSA-N
SMILES：
Cc1cc2c(cc1C)c1/N=C/3\N=C(/N=c/4\[nH]/c(=N\C5=N/C(=N\c2[nH]1)/c1ccc(cc51)C(C)(C)C)/c1ccc(cc41)C(C)(C)C)c1ccc(cc31)C(C)(C)C
Systematic name (3)：
- 72,122,172-トリ-tert-ブチル-22,23-ジメチルフタロシアニン
- 15,24,33-トリ-tert-ブチル-6,7-ジメチル-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-6,7-dimethyl-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-22,23-dimethylphthalocyanine
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