N-(2-{[2,6-bis(propan-2-yl)phenyl]imino}ethylidene)-2,6-bis(propan-2-yl)aniline

• ChemBase ID: 140969
• Molecular Formular: C26H36N2
• Molecular Mass: 376.57744
• Monoisotopic Mass: 376.28784916
• SMILES: CC(c1c(c(ccc1)C(C)C)/N=C/C=N/c1c(cccc1C(C)C)C(C)C)C
• Canonical SMILES: CC(c1cccc(c1/N=C/C=N/c1c(cccc1C(C)C)C(C)C)C(C)C)C
• InChI: InChI=1S/C26H36N2/c1-17(2)21-11-9-12-22(18(3)4)25(21)27-15-16-28-26-23(19(5)6)13-10-14-24(26)20(7)8/h9-20H,1-8H3
• InChIKey: JWVIIGXMTONOFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[2,6-bis(propan-2-yl)phenyl]imino}ethylidene)-2,6-bis(propan-2-yl)aniline
• IUPAC Traditional name: N-{2-[(2,6-diisopropylphenyl)imino]ethylidene}-2,6-diisopropylaniline
• Synonyms: N,N′-Bis(2,6-diisopropylphenyl)-1,4-diazabutadiene; N,N′-Bis(2,6-diisopropylphenyl)ethanediimine; Glyoxal bis(2,6-diisopropylanil); (1E,2E)-1,2-Bis(2,6-Diisopropylphenylimino)ethane; N,N′-双(2,6-二异丙基苯基))-1,4-二氮杂丁二烯; N,N′-双(2,6-二异丙基苯基)乙二亚胺; 乙二醛双(2,6-二异丙基苯胺); (1E,2E)-1,2-双(2,6-二异丙苯基亚氨基)乙烷

Database IDs

• CAS Number: 74663-75-5
• MDL Number: MFCD03838856
• PubChem SID: 162235206
• PubChem CID: 630473

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 9.299369
• LogD (pH = 7.4): 9.299948
• Log P: 9.299955
• Molar Refractivity: 126.8158 cm^3
• Polarizability: 46.911 Å^3
• Polar Surface Area: 24.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 105-109 °C

Safety Information

• German water hazard class: 3

Product Information

• Purity: 90%
• Linear Formula: (C3H7)2C6H3NCHCHNC6H3(C3H7)2

DETAILS

Sigma Aldrich - 693979

Packaging
1, 5 g in glass bottle
Application

• Reactant in preparation of derived ruthenium olefin metathesis catalysts1
• N-cyclic carbene ligand2Catalyst in:
• Palladium-catalyzed aerobic alc. oxidn. supported by a-diimine ligands3
• Regioselective alkylation in presence of ruthenium-bisimine catalytic precursors4
• N-arylation of aromatic amines5
• Preparation of ruthenium nitrosyl alpha-diimine and iminoketone complexes as catalysts for transfer hydrogenation of ketones and atom transfer radical polymerization reactions6