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...

General Information

Structure

Molecular Formula

C₁₅H₁₂O

Molecular Mass

208.25518

Exact Mass

208.088815

Charge

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

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

3.9957156

LogD (pH = 7.4)

3.9957156

Log P

3.9957156

Molar Refractivity

64.9137

Polarizability

24.818611

Polar Surface Area

17.07

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

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

Synonyms

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 Traditional name

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

Names and Identifiers

Registration numbers

EC Number

CAS Number

PubChem CID

PubChem SID

MDL Number

Beilstein Number

Registration numbers

Properties

Related Proteins

No Data Available

Click here to submit data

Molecular Spectra

No Data Available

Click here to submit data

Molecule Details

MP Biomedicals

02150849

Purity: 97%

05220875

MP Biomedicals Rare Chemical collection

Sigma Aldrich

D104981

Packaging
25, 100 g in glass bottle

TRC

D416940

Amitriptyline (A633350) impurity, a potential antidepressant compound.

Molecule Details

References

PubChem Literature

From Data Sources

• 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).

References

Bioactivity

PubChem BioAssay

Bioactivity