2,2'-[(2,5-二甲基-1,4-亚苯基)二 [亚胺羰基(2-羟基-3,1-萘二基)偶氮]]双(1,4-苯二甲酸)四(1-甲基乙基)酯(9CI)

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 · CAS 80648-58-4

中文名: 2,2'-[(2,5-二甲基-1,4-亚苯基)二 [亚胺羰基(2-羟基-3,1-萘二基)偶氮]]双(1,4-苯二甲酸)四(1-甲基乙基)酯(9CI)
中文别名: 暂无
英文名: 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
CAS: 80648-58-4
CID: 136138874
IUPAC 名称: 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

名称与编号

中文名: 2,2'-[(2,5-二甲基-1,4-亚苯基)二 [亚胺羰基(2-羟基-3,1-萘二基)偶氮]]双(1,4-苯二甲酸)四(1-甲基乙基)酯(9CI)
中文别名: 暂无
英文名: 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
CAS: 80648-58-4
CID: 136138874
IUPAC 名称: 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

分子属性

分子式: C58H56N6O12
分子量: 1029.1 g/mol
精确质量: 1028.39562124 Da
单同位素质量: 1028.39562124 Da
XLogP: 13.4
极性表面积: 253 Å²
氢键供体: 4
氢键受体: 16
可旋转键: 20
重原子数: 76
净电荷: 0
结构复杂度: 1930

结构标识

InChIKey: LTUBIUJLEIJQCO-UHFFFAOYSA-N
SMILES: CC1=CC(=C(C=C1NC(=O)C2=CC3=CC=CC=C3C(=C2O)N=NC4=C(C=CC(=C4)C(=O)OC(C)C)C(=O)OC(C)C)C)NC(=O)C5=CC6=CC=CC=C6C(=C5O)N=NC7=C(C=CC(=C7)C(=O)OC(C)C)C(=O)OC(C)C
InChI: InChI=1S/C58H56N6O12/c1-29(2)73-55(69)37-19-21-41(57(71)75-31(5)6)47(27-37)61-63-49-39-17-13-11-15-35(39)25-43(51(49)65)53(67)59-45-23-34(10)46(24-33(45)9)60-54(68)44-26-36-16-12-14-18-40(36)50(52(44)66)64-62-48-28-38(56(70)74-30(3)4)20-22-42(48)58(72)76-32(7)8/h11-32,65-66H,1-10H3,(H,59,67)(H,60,68)