CAS 1210-35-1|tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-one|Dibenzocycloheptadienone|10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-one|DIBENZOSUBERONE|tricyclo[9.4.0.0^{3,8}]pentadeca...

基本信息

化学结构

分子式

C₁₅H₁₂O

分子量

208.25518

精确质量

208.088815

电荷

InChI

InChI=1S/C15H12O/c16-15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)15/h1-8H,9-10H2

InChIKey

BMVWCPGVLSILMU-UHFFFAOYSA-N

Canonic Smiles

O=C1c2ccccc2CCc2c1cccc2

Isomeric Smiles

O=C1c2ccccc2CCc2c1cccc2

计算属性

JChem

质子受体

质子供体

LogD (pH = 5.5)

3.9957156

LogD (pH = 7.4)

3.9957156

Log P

3.9957156

摩尔折射率

64.9137

极化性

24.818611

极化表面积

17.07

可自由旋转的化学键

里宾斯基五规则

true

数据来源

名称和标识

IUPAC标准名

tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-one tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-one tricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one tricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-2-one

别名

Dibenzocycloheptadienone10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-oneDIBENZOSUBERONE10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-one5-Dibenzosuberone二苯并环庚酮二苯并软木酮Dibenzosuberone10,11-二氢二苯并[a,d]环庚烯-5-酮二苯并[A,D]环庚二烯酮-(5)二苯并软木酮5-DibenzosuberoneDibenzo[a,d]cyclohepta[1,4]dien-5-one10,11-Dihydrodibenzo[a,d]cyclohepten-5-oneNSC 49727Dibenzo[a,d]cycloheptadien-5-oneDibenzocycloheptenoneDibenzosuberan-5-one10,11-Dihydro-5H-dibenzo[a,d]cycloheptatrien-5-one二苯并环庚烯酮2,3:6,7-DibenzosuberoneDibenzosuberone

IUPAC传统名

tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-one tricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-one tricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-2-one

名称和标识

数据登录号

EC号

CAS号

PubChem CID

PubChem SID

MDL号

Beilstein号

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化合物性质

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分子图谱

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描述信息

MP Biomedicals

02150849

Purity: 97%

05220875

MP Biomedicals Rare Chemical collection

Sigma Aldrich

D104981

包装
25, 100 g in glass bottle

TRC

D416940

Amitriptyline (A633350) impurity, a potential antidepressant compound.

描述信息

参考文献

PubChem文献

数据源提供

• Campbell, T. W., et al.: Helv. Chimica Acta, 36, 1489 (1953)

• Stelt, C., et al.: J. Med. Pharmaceut. Chem., 4, 335 (1953)

• Flash vacuum pyrolysis gives anthracene in quantitative yield: Rec. Trav. Chim., 101, 317 (1982). For a study, with discussion of the mechanism, of the FVP of substituted dibenzosuberones to the corresponding anthracenes, see: J. Org. Chem., 60, 8407 (1995).

参考文献

生物活性

PubChem BioAssay

生物活性