CAS 622864-54-4|9-HYDROXY-4-PHENYL-6H-PYRROLO[3,4-C]CARBAZOLE-1,3-DIONE|14-hydroxy-7-phenyl-4,10-diazatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-1,6,8,11,13,15-hexaene-3,5-dione|14-hydroxy-7-phenyl...

基本信息

化学结构

分子式

C₂₀H₁₂N₂O₃

分子量

328.32088

精确质量

328.08479225

电荷

InChI

InChI=1S/C20H12N2O3/c23-11-6-7-14-13(8-11)16-15(21-14)9-12(10-4-2-1-3-5-10)17-18(16)20(25)22-19(17)24/h1-9,21,23H,(H,22,24,25)

InChIKey

IAUZTOZLTFSMIE-UHFFFAOYSA-N

Canonic Smiles

Oc1ccc2c(c1)c1c([nH]2)cc(c2c1c(=O)[nH]c2=O)c1ccccc1

Isomeric Smiles

Oc1ccc2c(c1)c1c([nH]2)cc(c2c1c(=O)[nH]c2=O)c1ccccc1

计算属性

JChem

Acid pKa

8.133429

质子受体

质子供体

LogD (pH = 5.5)

3.1536756

LogD (pH = 7.4)

3.0812817

Log P

3.154723

摩尔折射率

93.8461

极化性

38.456635

极化表面积

82.19

可自由旋转的化学键

里宾斯基五规则

true

ALOGPS 2.1

Log P

3.3

LOG S

-4.85

溶解度

4.68e-03 g/l

数据来源

学术数据

产品目录

数据来源

名称和标识

别名

9-HYDROXY-4-PHENYL-6H-PYRROLO[3,4-C]CARBAZOLE-1,3-DIONE9-Hydroxy-4-phenylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-dionePD-407824PD 0407824PD-407824

IUPAC传统名

14-hydroxy-7-phenyl-4,10-diazatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-1,6,8,11,13,15-hexaene-3,5-dione 9-hydroxy-4-phenyl-2H,6H-pyrrolo[3,4-c]carbazole-1,3-dione 14-hydroxy-7-phenyl-4,10-diazatetracyclo[7.7.0.0²,⁶.0¹¹,¹⁶]hexadeca-1(9),2(6),7,11(16),12,14-hexaene-3,5-dione

IUPAC标准名

14-hydroxy-7-phenyl-4,10-diazatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-1,6,8,11,13,15-hexaene-3,5-dione 9-hydroxy-4-phenyl-1H,2H,3H,6H-pyrrolo[3,4-c]carbazole-1,3-dione 14-hydroxy-7-phenyl-4,10-diazatetracyclo[7.7.0.0²,⁶.0¹¹,¹⁶]hexadeca-1(9),2(6),7,11(16),12,14-hexaene-3,5-dione

名称和标识

数据登录号

CAS号

PubChem SID

PubChem CID

MDL号

数据登录号

化合物性质