4-[2-(4-nitrophenyl)ethenyl]-N-octadecylaniline

• ChemBase ID: 155843
• Molecular Formular: C32H48N2O2
• Molecular Mass: 492.73572
• Monoisotopic Mass: 492.37157879
• SMILES: CCCCCCCCCCCCCCCCCCNc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CCCCCCCCCCCCCCCCCCNc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C32H48N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-33-31-24-20-29(21-25-31)18-19-30-22-26-32(27-23-30)34(35)36/h18-27,33H,2-17,28H2,1H3
• InChIKey: AGCWNVFSUWACRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-nitrophenyl)ethenyl]-N-octadecylaniline
• IUPAC Traditional name: 4-[2-(4-nitrophenyl)ethenyl]-N-octadecylaniline
• Synonyms: 4-(Octadecylamino)-4′-nitrostilbene; N-Octadecyl-4′-nitro-4-stilbenamine; OANS; 4-Nitro-4′-(octadecylamino)stilbene

Database IDs

• CAS Number: 110138-83-5
• MDL Number: MFCD00318452
• Beilstein Number: 4271699
• PubChem SID: 24886580; 162249981
• PubChem CID: 6253011

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 11.204332
• LogD (pH = 7.4): 11.272763
• Log P: 11.273709
• Molar Refractivity: 157.3189 cm^3
• Polarizability: 59.717514 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMF: soluble; DMSO: soluble; toluene: soluble
• Melting Point: 130-132 °C(lit.)
• Fluorescence: λex 441 nm; λem ~545 nm in toluene

Safety Information

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

Product Information

• Purity: ≥98.0% (TLC)
• Suitability: suitable for fluorescence
• Empirical Formula (Hill Notation): C32H48N2O2

DETAILS

Sigma Aldrich - 73511

Other Notes
Lipophilic stilbene-dye for use in mixed-dye Langmuir-Blodgett films as non-linear optical material1