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

• ChemBase ID: 141624
• Molecular Formular: C28H40N2
• Molecular Mass: 404.6306
• Monoisotopic Mass: 404.31914929
• SMILES: CC(c1c(c(ccc1)C(C)C)/N=C(/C(=N/c1c(cccc1C(C)C)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)C)C
• InChI: InChI=1S/C28H40N2/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
• InChIKey: YUFQUBWPYIPRHZ-UHFFFAOYSA-N

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
• IUPAC Traditional name: N-{3-[(2,6-diisopropylphenyl)imino]butan-2-ylidene}-2,6-diisopropylaniline
• Synonyms: N,N′-(1,2-dimethyl-1,2-ethanediylidene)bis[2,6-bis(1-methylethyl)benzenamine; N,N′-Bis(2,6-diisopropylphenyl)-2,3-butanediimine; Diacetyl-bis(2,6-isopropylphenylimine); 2,3-Bis(2,6-diisopropylphenylimino)butane; N,N′-双(2,6-二异丙基苯基)-2,3-丁二亚胺; 二乙酰基双(2,6-异丙基苯基亚胺); 2,3-双(2,6-二异丙苯亚氨基)丁烷

Database IDs

• CAS Number: 74663-77-7
• MDL Number: MFCD01862435
• Beilstein Number: 6746881
• PubChem SID: 162235858
• PubChem CID: 608871

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

• German water hazard class: 3
• GHS Hazard statements: H413
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97.5-102.5% (with HClO4, titration); 98%
• Empirical Formula (Hill Notation): C28H40N2

DETAILS

Sigma Aldrich - 690503

Packaging
500 mg in poly bottle
Application
Reactant for synthesis of:
• Lanthanide(II)-alkali sandwich complexes1
• Imido-amido Hf complexes2
• Alkali metal compounds3
• Tetracoordinated molybdenum(II) complexes4Reactant for:
• Complexation of dimethylmagnesium with α-diimines5
• Transfer of tin and germanium atoms from N-heterocyclic stannylenes and germylenes to diazadienes6