2-(2,2-diphenylacetyl)-3-[2-(prop-2-en-1-ylidene)hydrazin-1-ylidene]-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 156908
• Molecular Formular: C26H20N2O2
• Molecular Mass: 392.4492
• Monoisotopic Mass: 392.15247789
• SMILES: C=C/C=N/N=C/1\c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1
• Canonical SMILES: C=C/C=N/N=C/1\c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H20N2O2/c1-2-17-27-28-24-20-15-9-10-16-21(20)25(29)23(24)26(30)22(18-11-5-3-6-12-18)19-13-7-4-8-14-19/h2-17,22-23H,1H2
• InChIKey: DZDKTKPIBKYPSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-diphenylacetyl)-3-[2-(prop-2-en-1-ylidene)hydrazin-1-ylidene]-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 2-(2,2-diphenylacetyl)-3-[2-(prop-2-en-1-ylidene)hydrazin-1-ylidene]-2H-inden-1-one
• Synonyms: 2-Diphenylacetyl-3-(2-propenylidene-hydrazono)indan-1-one; 2-Diphenylacetyl-indan-1,3-dione-1-(2-propenylidene)hydrazone; Acrolein, DAIH derivative; 2-二苯乙酰基-1,3-茚二酮-1-(2-亚丙烯基)腙; 2-二苯乙酰基-3-(2-亚丙烯基腙)茚酮; 丙烯醛，DAIH 衍生物

Database IDs

• CAS Number: 101611-80-7
• MDL Number: MFCD10567348
• PubChem SID: 162251045
• PubChem CID: 14345458

CALCULATED PROPERTIES

• Acid pKa: 15.394254
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.2226424
• LogD (pH = 7.4): 5.2226424
• Log P: 5.2226424
• Molar Refractivity: 118.6784 cm^3
• Polarizability: 44.867825 Å^3
• Polar Surface Area: 58.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-43-50
• Safety Statements: 36/37-45
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H317-H400
• GHS Precautionary statements: P273-P280-P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (HPLC)
• Grade: analytical standard
• Empirical Formula (Hill Notation): C26H20N2O2