N-(3-{[2,6-bis(propan-2-yl)phenyl]imino}butan-2-ylidene)-2,6-bis(propan-2-yl)aniline; dibromonickel

• ChemBase ID: 141506
• Molecular Formular: C28H40Br2N2Ni
• Molecular Mass: 623.132
• Monoisotopic Mass: 620.09116619
• SMILES: CC(c1c(c(ccc1)C(C)C)/N=C(/C(=N/c1c(cccc1C(C)C)C(C)C)/C)\C)C.[Ni](Br)Br
• Canonical SMILES: CC(c1cccc(c1/N=C(/C(=N/c1c(cccc1C(C)C)C(C)C)/C)\C)C(C)C)C.Br[Ni]Br
• InChI: InChI=1S/C28H40N2.2BrH.Ni/c1-17(2)23-13-11-14-24(18(3)4)27(23)29-21(9)22(10)30-28-25(19(5)6)15-12-16-26(28)20(7)8;;;/h11-20H,1-10H3;2*1H;/q;;;+2/p-2
• InChIKey: YIJNSXZCHXCBSZ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{[2,6-bis(propan-2-yl)phenyl]imino}butan-2-ylidene)-2,6-bis(propan-2-yl)aniline; dibromonickel
• IUPAC Traditional name: N-{3-[(2,6-diisopropylphenyl)imino]butan-2-ylidene}-2,6-diisopropylaniline; dibromonickel
• Synonyms: Diacetyl-bis(2,6-diisopropylphenylimine)nickel(II) dibromide; 2,3-Bis(2,6-diisopropylphenylimino)butane nickel(II) dibromide; 二乙酰基-双(2,6-二异丙苯基亚胺)二溴化镍(II); 2,3-双(2,6-二异丙苯基亚氨基)丁烷二溴化镍(II)

Database IDs

• CAS Number: 75180-85-7
• MDL Number: MFCD06796948
• PubChem SID: 162235740
• PubChem CID: 10941170

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 9.652317
• LogD (pH = 7.4): 9.698432
• Log P: 9.699053
• Molar Refractivity: 135.7952 cm^3
• Polarizability: 50.604362 Å^3
• Polar Surface Area: 24.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• German water hazard class: 3
• Risk Statements: 45-22-43-50/53
• Safety Statements: 53-36/37-45-60-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H317-H331-H334-H341-H350i-H360-H372-H410
• GHS Precautionary statements: P201-P261-P273-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Purity: ≥97.0% (AT)
• Empirical Formula (Hill Notation): C28H40Br2N2Ni

DETAILS

Sigma Aldrich - 690392

Packaging
100 mg in glass bottle