tripotassium 19,19'-bis(4-carboxylatophenyl)-8,8',10,10'-tetraoxa-18,18',19,19',20,20'-hexaaza-9-ferra-9,9'-spirobi[tetracyclo[15.2.1.02,7.011,16]icosane]-1(20),1'(20'),2(7),2'(7'),3,3',5,5',11,11',13,13',15,15',17,17'-hexadecaen-9-uide bis(methanol) dihydrate

• ChemBase ID: 165557
• Molecular Formular: C44H36FeK3N6O12
• Molecular Mass: 1013.92954
• Monoisotopic Mass: 1013.06517816
• SMILES: [Fe-]12(Oc3ccccc3c3nn(c(c4c(O2)cccc4)n3)c2ccc(cc2)C(=O)[O-])Oc2c(cccc2)c2n(nc(c3c(O1)cccc3)n2)c1ccc(cc1)C(=O)[O-].[K+].[K+].[K+].O.O.OC.OC
• Canonical SMILES: [O-]C(=O)c1ccc(cc1)n1nc2nc1c1ccccc1O[Fe-]1(Oc3c2cccc3)Oc2ccccc2c2nn(c(c3c(O1)cccc3)n2)c1ccc(cc1)C(=O)[O-].CO.CO.O.O.[K+].[K+].[K+]
• InChI: InChI=1S/2C21H15N3O4.2CH4O.Fe.3K.2H2O/c2*25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28;2*1-2;;;;;;/h2*1-12,25-26H,(H,27,28);2*2H,1H3;;;;;2*1H2/q;;;;+3;3*+1;;/p-6
• InChIKey: NSYZSICRRBVDIC-UHFFFAOYSA-H

NAMES AND DATABASE IDS

Names

• IUPAC name: tripotassium 19,19'-bis(4-carboxylatophenyl)-8,8',10,10'-tetraoxa-18,18',19,19',20,20'-hexaaza-9-ferra-9,9'-spirobi[tetracyclo[15.2.1.0^2,^7.0^1^1,^1^6]icosane]-1(20),1'(20'),2(7),2'(7'),3,3',5,5',11,11',13,13',15,15',17,17'-hexadecaen-9-uide bis(methanol) dihydrate
• IUPAC Traditional name: tripotassium 19,19'-bis(4-carboxylatophenyl)-8,8',10,10'-tetraoxa-18,18',19,19',20,20'-hexaaza-9-ferra-9,9'-spirobi[tetracyclo[15.2.1.0^2,^7.0^1^1,^1^6]icosane]-1(20),1'(20'),2(7),2'(7'),3,3',5,5',11,11',13,13',15,15',17,17'-hexadecaen-9-uide bis(methanol) dihydrate
• Synonyms: (OC-6-22')-Bis[4-[3,5-bis[2-(hydroxy-kO)phenyl]-1H-1,2,4-triazol-1-yl-kN4]benzoato(3-)]ferrate(3-) Tripotassium Methanoate Hydrate; Deferasirox Ferrate(III) Tripotassium Complex Methanoate Hydrate

Database IDs

• CAS Number: 554445-58-8
• PubChem SID: 162259690
• PubChem CID: 71315266

CALCULATED PROPERTIES

• Acid pKa: 4.24816
• H Acceptors: 12
• H Donor: 0
• LogD (pH = 5.5): 9.194058
• LogD (pH = 7.4): 5.6031995
• Log P: 11.1864
• Molar Refractivity: 267.4656 cm^3
• Polarizability: 82.86959 Å^3
• Polar Surface Area: 178.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - D228670

A metal complex of Deferasirox (D228650) as oxidation catalysts. Coordination compound.

REFERENCES

• Rouan, M., et al.: Biomed. Sci. Applic., 755, 203 (2001)