lithium(1+) ion tetrakis[(2-methylquinolin-8-yl)oxy]boranuide

• ChemBase ID: 144694
• Molecular Formular: C40H32BLiN4O4
• Molecular Mass: 650.45848
• Monoisotopic Mass: 650.26766547
• SMILES: [Li+].[B-](Oc1cccc2c1nc(cc2)C)(Oc1cccc2c1nc(cc2)C)(Oc1cccc2c1nc(cc2)C)Oc1cccc2c1nc(cc2)C
• Canonical SMILES: Cc1ccc2c(n1)c(ccc2)O[B-](Oc1cccc2c1nc(C)cc2)(Oc1cccc2c1nc(C)cc2)Oc1cccc2c1nc(C)cc2.[Li+]
• InChI: InChI=1S/C40H32BN4O4.Li/c1-25-17-21-29-9-5-13-33(37(29)42-25)46-41(47-34-14-6-10-30-22-18-26(2)43-38(30)34,48-35-15-7-11-31-23-19-27(3)44-39(31)35)49-36-16-8-12-32-24-20-28(4)45-40(32)36;/h5-24H,1-4H3;/q-1;+1
• InChIKey: AVPRLXSPVRRDIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion tetrakis[(2-methylquinolin-8-yl)oxy]boranuide
• IUPAC Traditional name: lithium(1+) ion tetrakis[(2-methylquinolin-8-yl)oxy]boranuide
• Synonyms: Lithium tetra(2-methyl-8-hydroxyquinolinato)boron; 四(2-甲基-8-羟基喹啉)硼锂

Database IDs

• CAS Number: 338949-42-1
• MDL Number: MFCD03093696
• PubChem SID: 162238906; 24878366
• PubChem CID: 23714786

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 5.998683
• LogD (pH = 7.4): 6.033156
• Log P: 6.0336
• Molar Refractivity: 181.3492 cm^3
• Polarizability: 77.932335 Å^3
• Polar Surface Area: 88.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 250-258 °C(lit.)
• Fluorescence: λex 243 nm; λem 470 nm in acetonitrile

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C40H32BLiN4O4

DETAILS

Sigma Aldrich - 538914

General description
Light emitting metal complex.
Packaging
100 mg in glass bottle