nickel(2+) ion bis(5-{[4-(dimethylamino)phenyl]imino}-5,8-dihydroquinolin-8-one) diperchlorate

• ChemBase ID: 158530
• Molecular Formular: C34H30Cl2N6NiO10
• Molecular Mass: 812.2356
• Monoisotopic Mass: 810.07538945
• SMILES: CN(c1ccc(cc1)/N=C/1\c2c(nccc2)C(=O)C=C1)C.CN(c1ccc(cc1)/N=C/1\c2c(nccc2)C(=O)C=C1)C.[O-][Cl](=O)(=O)=O.[O-][Cl](=O)(=O)=O.[Ni+2]
• Canonical SMILES: [O-][Cl](=O)(=O)=O.[O-][Cl](=O)(=O)=O.CN(c1ccc(cc1)/N=C\1/C=CC(=O)c2c1cccn2)C.CN(c1ccc(cc1)/N=C\1/C=CC(=O)c2c1cccn2)C.[Ni+2]
• InChI: InChI=1S/2C17H15N3O.2ClHO4.Ni/c2*1-20(2)13-7-5-12(6-8-13)19-15-9-10-16(21)17-14(15)4-3-11-18-17;2*2-1(3,4)5;/h2*3-11H,1-2H3;2*(H,2,3,4,5);/q;;;;+2/p-2
• InChIKey: OFGLVOQLSNTWAA-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: nickel(2+) ion bis(5-{[4-(dimethylamino)phenyl]imino}-5,8-dihydroquinolin-8-one) diperchlorate
• IUPAC Traditional name: nickel(2+) ion bis(5-{[4-(dimethylamino)phenyl]imino}quinolin-8-one) diperchlorate
• Synonyms: Bis[5-[[4-(dimethylamino)phenyl]imino]-8(5H)-quinolinone]nickel(II) diperchlorate; 二[5-[[4-(二甲氨基)苯基]亚氨基]-8(5H)-喹啉酮]二高氯酸镍(II)

Database IDs

• CAS Number: 111792-92-8
• MDL Number: MFCD03093883
• PubChem SID: 24874309; 162252666
• PubChem CID: 16213808

CALCULATED PROPERTIES

• Acid pKa: 14.002563
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9126744
• LogD (pH = 7.4): 2.9320457
• Log P: 2.9322982
• Molar Refractivity: 86.8285 cm^3
• Polarizability: 31.000383 Å^3
• Polar Surface Area: 45.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 270 °C(lit.)
• Absorption Wavelength: λmax 742 nm

Safety Information

• European Hazard Symbols: Oxidising (O); Harmful (Xn)
• UN Number: 1479
• German water hazard class: 3
• Hazard Class: 5.1
• Packing Group: 2
• Risk Statements: 8-20/21/22
• Safety Statements: 17-36
• GHS Pictograms: GHS03; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H272-H302-H312-H332
• GHS Precautionary statements: P220-P280
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1479 5.1/PG 2

Product Information

• Compostion: Dye content, 70%
• Empirical Formula (Hill Notation): C34H30Cl2N6NiO10

DETAILS

Sigma Aldrich - 523240

Application
Near-IR dye.