CAS 256-96-2|Iminostilbene 97%|Dibenzazepine|2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaene|2-azatricyclo[9.4.0.0<sup>3</sup>,<sup>8</sup>]pentadeca-1(11),3(8),4,6,9,12,14-hep...

General Information

Structure

Molecular Formula

C₁₄H₁₁N

Molecular Mass

193.24384

Exact Mass

193.08914936

Charge

0

InChI

InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H

InChIKey

LCGTWRLJTMHIQZ-UHFFFAOYSA-N

Canonic Smiles

c1ccc2c(c1)C=Cc1c(N2)cccc1

Isomeric Smiles

N1c2c(cccc2)C=Cc2c1cccc2

Calculated Properties

JChem

LogD (pH = 7.4)

3.78

LogD (pH = 5.5)

3.78

Log P

3.78

Rotatable Bonds

0

H Donor

1

H Acceptors

1

Lipinski's Rule of Five

true

Acid pKa

0.34

Polar Surface Area

12.03

Polarizability

22.02

Molar Refractivity

63.94

LOG S

-3.79

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

Iminostilbene 97%DibenzazepineIminostilbene亚氨基芪5H-Dibenz[b,f]azepineIminostilbene5H-二苯并[b,f]氮杂NSC 1234582,2'-Iminostilbene亚氨基芪5H-Dibenz[b,f]azepineIminostilbeneRP 99895-Azadibenzo[a,e]cycloheptatriene5H-Dibenzo[b,f]azepineo,o'-iminostilbeneiminostilbene5H-Dibenz[b,f]azepin5H-dibenzazepine2,3,6,7-dibenzazepine2,2'-iminostilbenedibenzazepine5H-dibenzo[b,f]azepine5H-dibenz[b,f]azepinedibenz(b,f)azepine

IUPAC name

2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaene 2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,9,12,14-heptaene 2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,9,11,13-heptaene 2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

IUPAC Traditional name

dibenzazepine 2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

Names and Identifiers

Registration numbers

PubChem CID

Wikipedia Title

CAS Number

Chemspider ID