1,4-Benzenedicarboxylic acid, 2,2'-[(2,5-dimethyl-1,4-phenylene)bis[iminocarbonyl(2-hydroxy-3,1-naphthalenediyl)-2,1-diazenediyl]]bis-, 1,1',4,4'-tetrakis(1-methylethyl) ester
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基本情報
- CAS
80648-58-4- 標準SMILES
Cc1cc(NC(=O)c2cc3ccccc3c(N=Nc3cc(C(=O)OC(C)C)ccc3C(=O)OC(C)C)c2O)c(C)cc1NC(=O)c1cc2ccccc2c(N=Nc2cc(C(=O)OC(C)C)ccc2C(=O)OC(C)C)c1O- InChIKey
LTUBIUJLEIJQCO-UHFFFAOYSA-N- 分子式
- C58H56N6O12
- 平均分子量
- 1,029.1 g/mol
- 単同位体質量
- 1,028.39562124
名称と識別子
- 優先名称
- 1,4-Benzenedicarboxylic acid, 2,2'-[(2,5-dimethyl-1,4-phenylene)bis[iminocarbonyl(2-hydroxy-3,1-naphthalenediyl)-2,1-diazenediyl]]bis-, 1,1',4,4'-tetrakis(1-methylethyl) ester
- IUPAC
- dipropan-2-yl 2-[[3-[[4-[[4-[[2,5-bis(propan-2-yloxycarbonyl)phenyl]diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2,5-dimethylphenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]benzene-1,4-dicarboxylate
- 英語名
- 1,4-Benzenedicarboxylic acid, 2,2-(2,5-dimethyl-1,4-phenylene)bisiminocarbonyl(2-hydroxy-3,1-naphthalenediyl)azobis-, tetrakis(1-methylethyl) ester
- 分子式
- C58H56N6O12
- 分子量
- 1029.1
名称と別名
DTXSID4010153051,4-Benzenedicarboxylic acid, 2,2'-((2,5-dimethyl-1,4-phenylene)bis(iminocarbonyl(2-hydroxy-3,1-naphthalenediyl)-2,1-diazenediyl))bis-, 1,1',4,4'-tetrakis(1-methylethyl) ester1,4-Benzenedicarboxylic acid, 2,2'-((2,5-dimethyl-1,4-phenylene)bis(iminocarbonyl(2-hydroxy-3,1-naphthalenediyl)azo))bis-, tetrakis(1-methylethyl) ester1,4-Benzenedicarboxylic acid, 2,2'-[(2,5-dimethyl-1,4-phenylene)bis[iminocarbonyl(2-hydroxy-3,1-naphthalenediyl)-2,1-diazenediyl]]bis-, 1,1',4,4'-tetrakis(1-methylethyl) ester1,4-Benzenedicarboxylic acid, 2,2'-[(2,5-dimethyl-1,4-phenylene)bis[iminocarbonyl(2-hydroxy-3,1-naphthalenediyl)azo]]bis-, tetrakis(1-methylethyl) esterRefChem:416021DTXCID70147361780648-58-4SCHEMBL21436287LTUBIUJLEIJQCO-UHFFFAOYSA-NTetrapropan-2-yl 2,2'-{(2,5-dimethyl-1,4-phenylene)bis[carbamoyl(2-hydroxynaphthalene-3,1-diyl)-(E)-diazene-2,1-diyl]}di(benzene-1,4-dicarboxylate)1,4-Benzenedicarboxylic acid, 2,2-(2,5-dimethyl-1,4-phenylene)bisiminocarbonyl(2-hydroxy-3,1-naphthalenediyl)azobis-, tetrakis(1-methylethyl) ester
データベース識別子
- CAS
80648-58-4- PubChem CID
- 136138874
- DTXSID
DTXSID401015305- Nikkaji
- J327.374A
物性
構造計算による物性補完中
- XLogP
- 13.4
- 極性表面積
- 253 Ų
- 水素結合供与体数
- 4
- 水素結合受容体数
- 16
- 回転可能結合数
- 20
- 重原子数
- 76
- 形式電荷
- 0
- 複雑度
- 1,930
物理化学的性質
- 沸点
- 1012.8 · 1012.8±65.0 °C(Predicted)
- 比重(密度)
- 1.3 · 1.30±0.1 g/cm3(Predicted)
- 酸解離定数(Pka)
- 11.04 · 11.04±0.70(Predicted)
- EPAの化学物質情報
- 1 · 1,4-Benzenedicarboxylic acid, 2,2'-[(2,5-dimethyl-1,4-phenylene)bis[iminocarbonyl(2-hydroxy-3,1-naphthalenediyl)azo]]bis-, tetrakis(1-methylethyl) ester (80648-58-4)
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
危険有害性情報
Regulatory Information
Chemical: 1,4-Benzenedicarboxylic acid, 2,2'-[(2,5-dimethyl-1,4-phenylene)bis[iminocarbonyl(2-hydroxy-3,1-naphthalenediyl)azo]]bis-, tetrakis(1-methylethyl) ester
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
1,4-Benzenedicarboxylic acid, 2,2'-[(2,5-dimethyl-1,4-phenylene)bis[iminocarbonyl(2-hydroxy-3,1-naphthalenediyl)azo]]bis-, tetrakis(1-methylethyl) ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 1,4-Benzenedicarboxylic acid, 2,2'-[(2,5-dimethyl-1,4-phenylene)bis[iminocarbonyl(2-hydroxy-3,1-naphthalenediyl)azo]]bis-, tetrakis(1-methylethyl) ester: Human health tier I assessment
安全データ
- tsca
- TSCA listed
化学と産業
用途と製造
General Manufacturing Information1,4-Benzenedicarboxylic acid, 2,2'-[(2,5-dimethyl-1,4-phenylene)bis[iminocarbonyl(2-hydroxy-3,1-naphthalenediyl)-2,1-diazenediyl]]bis-, 1,1',4,4'-tetrakis(1-methylethyl) ester: ACTIVE
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