tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

• ChemBase ID: 126957
• Molecular Formular: C15H14
• Molecular Mass: 194.27166
• Monoisotopic Mass: 194.10955045
• SMILES: c1cc2c(cc1)Cc1c(cccc1)CC2
• Canonical SMILES: c1ccc2c(c1)CCc1c(C2)cccc1
• InChI: InChI=1S/C15H14/c1-3-7-14-11-15-8-4-2-6-13(15)10-9-12(14)5-1/h1-8H,9-11H2
• InChIKey: PJQCANLCUDUPRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene; tricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,11,13-hexaene
• IUPAC Traditional name: dibenzocycloheptene
• Synonyms: 10,11-dihydro-5H-dibenzo[a,d]cycloheptene; Dibenzocycloheptene; Dibenzosuberane; 10,11-Dihydro-5H-dibenzo[a,d]cycloheptene; 1,2:4,5-Dibenzocycloheptane; 10,11-Dihydrodibenzo[a,d]cycloheptene; 2,3:6,7-Dibenzosuberan; Dibenzo[a,d][1,4]cycloheptadiene; NSC 86156; Suberane; Dibenzosuberane; 10,11-二氢-5H-二苯并[a,d]环庚烯

Database IDs

• CAS Number: 833-48-7
• EC Number: 212-630-5
• MDL Number: MFCD00003591
• PubChem SID: 162221283; 24893334
• PubChem CID: 70029
• Chemspider ID: 63219
• Wikipedia Title: Dibenzocycloheptene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.6281567
• LogD (pH = 7.4): 4.6281567
• Log P: 4.6281567
• Molar Refractivity: 64.0754 cm^3
• Polarizability: 24.584885 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-76 °C(lit.)
• Boiling Point: 160-165 °C/2 mmHg(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C15H14

DETAILS

Sigma Aldrich - D104957

Packaging
5 g in glass bottle

Toronto Research Chemicals - D416935

Dibenzosuberane is used as the base structure of various tricyclic antidepressants. Studies suggest that Dibenzosuberane and its analogues may have anti-viral properties.

REFERENCES

• Murray, M.A. et al.: Antiviral Res., 44, 123 (1999)