3-(2-cyclohexylidenehydrazin-1-ylidene)-2-(2,2-diphenylacetyl)-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 156955
• Molecular Formular: C29H26N2O2
• Molecular Mass: 434.52894
• Monoisotopic Mass: 434.19942808
• SMILES: c1ccc(cc1)C(c1ccccc1)C(=O)C1/C(=N/N=C2CCCCC2)/c2ccccc2C1=O
• Canonical SMILES: O=C(C1/C(=N/N=C2CCCCC2)/c2c(C1=O)cccc2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C29H26N2O2/c32-28-24-19-11-10-18-23(24)27(31-30-22-16-8-3-9-17-22)26(28)29(33)25(20-12-4-1-5-13-20)21-14-6-2-7-15-21/h1-2,4-7,10-15,18-19,25-26H,3,8-9,16-17H2
• InChIKey: CULXSTLNPHOSFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-cyclohexylidenehydrazin-1-ylidene)-2-(2,2-diphenylacetyl)-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 3-(2-cyclohexylidenehydrazin-1-ylidene)-2-(2,2-diphenylacetyl)-2H-inden-1-one
• Synonyms: 2-Diphenylacetyl-3-(cyclohexyl-hydrazono)indan-1-one; Cyclohexanone, DAIH derivative; 2-二苯基乙酰基-3-(环己基-腙基)茚满-1-酮; 环己酮，DAIH 衍生物

Database IDs

• CAS Number: 108041-11-8
• MDL Number: MFCD10567367
• Beilstein Number: 3486702
• PubChem SID: 162251092
• PubChem CID: 71312376

CALCULATED PROPERTIES

• Acid pKa: 15.394256
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.336506
• LogD (pH = 7.4): 6.336506
• Log P: 6.336506
• Molar Refractivity: 130.5598 cm^3
• Polarizability: 49.904263 Å^3
• Polar Surface Area: 58.86 Å^2
• Rotatable Bonds: 5
• 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: 25-43-50/53
• Safety Statements: 36/37-45-60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H317-H410
• GHS Precautionary statements: P273-P280-P301 + P310-P501
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: ≥98.0% (HPLC)
• Grade: analytical standard
• Empirical Formula (Hill Notation): C29H26N2O2