Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5068994

Structure

InChI Key LQYYDWJDEVKDGB-UHFFFAOYSA-N
Smiles Cc1ccc(cc1)N(c1ccc(C)cc1)c1ccc(/C=C/c2ccc(/C=C/c3ccc(cc3)N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)cc1
InChI
InChI=1S/C50H44N2/c1-37-5-25-45(26-6-37)51(46-27-7-38(2)8-28-46)49-33-21-43(22-34-49)19-17-41-13-15-42(16-14-41)18-20-44-23-35-50(36-24-44)52(47-29-9-39(3)10-30-47)48-31-11-40(4)12-32-48/h5-36H,1-4H3/b19-17+,20-18+

Physicochemical Descriptors

Property Name Value
Molecular Formula C50H44N2
Molecular Weight 672.35
AlogP 14.2
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 6.48
Heavy Atoms 52.0

Cross References

Resources Reference
CAS NUMBER 55035-43-3
NORMAN SUSDAT
PubChem 108305
ChemSpider 97370.0