dilanthanum(3+) ion tris(2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-bis(olate))

• ChemBase ID: 108667
• Molecular Formular: C18Cl6La2O12
• Molecular Mass: 898.7144
• Monoisotopic Mass: 895.56479752
• SMILES: [La+3].[La+3].[O-]C1=C(Cl)C(=O)C(=C(Cl)C1=O)[O-].[O-]C1=C(Cl)C(=O)C(=C(Cl)C1=O)[O-].[O-]C1=C(Cl)C(=O)C(=C(Cl)C1=O)[O-]
• Canonical SMILES: [O-]C1=C(Cl)C(=O)C(=C(C1=O)Cl)[O-].[O-]C1=C(Cl)C(=O)C(=C(C1=O)Cl)[O-].[O-]C1=C(Cl)C(=O)C(=C(C1=O)Cl)[O-].[La+3].[La+3]
• InChI: InChI=1S/3C6H2Cl2O4.2La/c3*7-1-3(9)5(11)2(8)6(12)4(1)10;;/h3*9,12H;;/q;;;2*+3/p-6
• InChIKey: XFCYTTPBGABCBW-UHFFFAOYSA-H

NAMES AND DATABASE IDS

Names

• IUPAC name: dilanthanum(3+) ion tris(2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-bis(olate))
• IUPAC Traditional name: dilanthanum(3+) tris(2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-bis(olate))
• Synonyms: LANTHANUM CHLORANILATE (REAG.)

Database IDs

• CAS Number: 32607-23-1
• PubChem SID: 162094340
• PubChem CID: 122914

CALCULATED PROPERTIES

• Acid pKa: 5.21852
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3007275
• LogD (pH = 7.4): -1.4047402
• Log P: 0.7647031
• Molar Refractivity: 65.6468 cm^3
• Polarizability: 15.443259 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05208239

MP Biomedicals Rare Chemical collection