Lirodenine
PubChem CID: 417583
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| Compound Synonyms | Lirodenine, 5849-56-9, NSC93671, DTXSID40329126, NSC-93671, DS-005199, 4-[[(4-cyanophenyl)-phenyl-phosphoryl]-phenyl-phosphoryl]benzonitrile, 4,4'-(1,2-Dioxo-1,2-diphenyl-1lambda~5~,2lambda~5~-diphosphane-1,2-diyl)dibenzonitrile |
|---|---|
| Topological Polar Surface Area | 81.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | LOQRLFDLUYKOGD-UHFFFAOYSA-N |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 32.0 |
| Compound Name | Lirodenine |
| Description | Lirodenine is a member of the class of compounds known as benzonitriles. Benzonitriles are organic compounds containing a benzene bearing a nitrile substituent. Lirodenine is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Lirodenine can be found in custard apple, which makes lirodenine a potential biomarker for the consumption of this food product. |
| Exact Mass | 452.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.084 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 754.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 452.4 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[[(4-cyanophenyl)-phenylphosphoryl]-phenylphosphoryl]benzonitrile |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C26H18N2O2P2/c27-19-21-11-15-25(16-12-21)31(29,23-7-3-1-4-8-23)32(30,24-9-5-2-6-10-24)26-17-13-22(20-28)14-18-26/h1-18H |
| Smiles | C1=CC=C(C=C1)P(=O)(C2=CC=C(C=C2)C#N)P(=O)(C3=CC=CC=C3)C4=CC=C(C=C4)C#N |
| Xlogp | 4.4 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C26H18N2O2P2 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Reticulata (Plant) Rel Props:Source_db:fooddb_chem_all