8-{[bis(quinolin-8-yloxy)erbio]oxy}quinoline

• ChemBase ID: 141382
• Molecular Formular: C27H18ErN3O3
• Molecular Mass: 599.70912
• Monoisotopic Mass: 598.06510945
• SMILES: c1cc2cccnc2c(c1)O[Er](Oc1cccc2c1nccc2)Oc1cccc2c1nccc2
• Canonical SMILES: c1ccc2c(n1)c(ccc2)O[Er](Oc1cccc2c1nccc2)Oc1cccc2c1nccc2
• InChI: InChI=1S/3C9H7NO.Er/c3*11-8-5-1-3-7-4-2-6-10-9(7)8;/h3*1-6,11H;/q;;;+3/p-3
• InChIKey: DMZSOZOPQZEKNW-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[bis(quinolin-8-yloxy)erbio]oxy}quinoline
• IUPAC Traditional name: 8-{[bis(quinolin-8-yloxy)erbio]oxy}quinoline
• Synonyms: ErQ3; Tris(8-hydroxyquinolinato)erbium(III); 三(8-羟基喹啉)铒(III)

Database IDs

• CAS Number: 23606-16-8
• MDL Number: MFCD03268285
• PubChem SID: 162235616; 24884360
• PubChem CID: 5087162

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.8838167
• LogD (pH = 7.4): 5.8883424
• Log P: 5.8884
• Molar Refractivity: 122.2374 cm^3
• Polarizability: 57.507694 Å^3
• Polar Surface Area: 66.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C27H18ErN3O3

DETAILS

Sigma Aldrich - 658502

Packaging
1 g in glass bottle