lanthanum(3+) ion 3-{[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxy}-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol

• ChemBase ID: 303803
• Molecular Formular: C40H26LaO5+++
• Molecular Mass: 725.53694
• Monoisotopic Mass: 725.08437693
• SMILES: c1ccc2c(c1)ccc(c2c1c(c(cc2ccccc12)Oc1cc2ccccc2c(c1O)c1c(ccc2ccccc12)O)O)O.[La+3]
• Canonical SMILES: Oc1c(Oc2cc3ccccc3c(c2O)c2c(O)ccc3c2cccc3)cc2c(c1c1c(O)ccc3c1cccc3)cccc2.[La+3]
• InChI: InChI=1S/C40H26O5.La/c41-31-19-17-23-9-1-5-13-27(23)35(31)37-29-15-7-3-11-25(29)21-33(39(37)43)45-34-22-26-12-4-8-16-30(26)38(40(34)44)36-28-14-6-2-10-24(28)18-20-32(36)42;/h1-22,41-44H;/q;+3
• InChIKey: ZPMDWXIXOODTBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: lanthanum(3+) ion 3-{[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxy}-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
• IUPAC Traditional name: lanthanum(3+) ion 3-{[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxy}-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
• Synonyms: Di-[3-((S)-2,2'-dihydroxy-1,1'-binapthylmethyl)]ether, lanthanum(III) salt, tetrahydrofuran adduct, SCT-(S)-BINOL

Database IDs

• CAS Number: 293293-33-1
• MDL Number: MFCD03098650

CALCULATED PROPERTIES

• Acid pKa: 5.949702
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 9.380247
• LogD (pH = 7.4): 7.9804897
• Log P: 9.511629
• Molar Refractivity: 176.2956 cm^3
• Polarizability: 75.51998 Å^3
• Polar Surface Area: 90.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder, packaged under argon

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%