nickel(2+) ion 4-N-(12,12a-dihydro-5H-7-thia-1,12-diazatetraphen-5-ylidene)-1-N,1-N-dimethylbenzene-1,4-diamine diperchlorate

• ChemBase ID: 138154
• Molecular Formular: C23H20Cl2N4NiO8S
• Molecular Mass: 642.0913
• Monoisotopic Mass: 639.97323288
• SMILES: CN(C)c1ccc(cc1)/N=C/1\C=C2C(c3c1cccn3)Nc1ccccc1S2.[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=C2Sc3ccccc3NC2c2c1cccn2)C.[Ni+2]
• InChI: InChI=1S/C23H20N4S.2ClHO4.Ni/c1-27(2)16-11-9-15(10-12-16)25-19-14-21-23(22-17(19)6-5-13-24-22)26-18-7-3-4-8-20(18)28-21;2*2-1(3,4)5;/h3-14,23,26H,1-2H3;2*(H,2,3,4,5);/q;;;+2/p-2
• InChIKey: IAOOLYRRLBGECY-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: nickel(2+) ion 4-N-(12,12a-dihydro-5H-7-thia-1,12-diazatetraphen-5-ylidene)-1-N,1-N-dimethylbenzene-1,4-diamine diperchlorate
• IUPAC Traditional name: nickel(2+) ion 4-N-(12,12a-dihydro-7-thia-1,12-diazatetraphen-5-ylidene)-1-N,1-N-dimethylbenzene-1,4-diamine diperchlorate
• Synonyms: Bis(N,N-dimethyl-N′-5H-pyrido[2,3-a]phenothiazin-5-ylidene-1,4-phenylenediamine)nickel(II) diperchlorate; 双(N,N-二甲基-N′-5H-吡啶并[2,3-a]吩噻嗪-5-亚基-1,4-苯二胺)二高氯酸镍(II)

Database IDs

• CAS Number: 120045-16-1
• PubChem SID: 162232412
• PubChem CID: 71310114

CALCULATED PROPERTIES

• Acid pKa: 14.257408
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.068622
• LogD (pH = 7.4): 4.088492
• Log P: 4.088751
• Molar Refractivity: 121.8797 cm^3
• Polarizability: 44.016293 Å^3
• Polar Surface Area: 40.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 45-20/21/22-36/37/38-42/43
• Safety Statements: 53-26-36/37/39-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H317-H319-H332-H335-H350
• GHS Precautionary statements: P201-P261-P280-P305 + P351 + P338-P308 + P313
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges

Product Information

• Empirical Formula (Hill Notation): C46H36Cl2N8NiO8S2

DETAILS

Sigma Aldrich - 373664

Application
Near-infrared dye for diode-laser optical storage media and optical filters.