2-(2-{1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene}hydrazin-1-ylidene)-5,5-dimethyl-1,3-diazinane

• ChemBase ID: 157692
• Molecular Formular: C25H24F6N4
• Molecular Mass: 494.4752792
• Monoisotopic Mass: 494.19051611
• SMILES: CC1(CNC(=N/N=C(/C=C/c2ccc(cc2)C(F)(F)F)\C=C\c2ccc(cc2)C(F)(F)F)NC1)C
• Canonical SMILES: FC(c1ccc(cc1)/C=C/C(=N/N=C1NCC(CN1)(C)C)/C=C/c1ccc(cc1)C(F)(F)F)(F)F
• InChI: InChI=1S/C25H24F6N4/c1-23(2)15-32-22(33-16-23)35-34-21(13-7-17-3-9-19(10-4-17)24(26,27)28)14-8-18-5-11-20(12-6-18)25(29,30)31/h3-14H,15-16H2,1-2H3,(H2,32,33,35)
• InChIKey: IQVNEKKDSLOHHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene}hydrazin-1-ylidene)-5,5-dimethyl-1,3-diazinane
• IUPAC Traditional name: wipeout
• Synonyms: 1,5-Bis[4-(trifluoromethyl)phenyl]-1,4-pentadien-3-one 2-(1,4,5,6-tetrahydro-5,5-dimethyl-2-pyrimidinyl)hydrazone; NSC 379665; Tetrahydro-5,5-dimethyl-2(1H)-pyrimidinone[3-[4-(trifluoromethyl)phenyl]-1-[2-[4-(trifluoromethyl)phenyl]ethenyl]-2-propylidene]hydrazone; Hydramethylnon

Database IDs

• CAS Number: 67485-29-4
• EC Number: 405-090-9
• MDL Number: MFCD00128045
• Beilstein Number: 6015162
• PubChem SID: 162251829
• PubChem CID: 5281875

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 6.1899543
• LogD (pH = 7.4): 6.797627
• Log P: 6.815431
• Molar Refractivity: 126.0805 cm^3
• Polarizability: 44.928017 Å^3
• Polar Surface Area: 48.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: UW7583000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• German water hazard class: 3
• Risk Statements: 22-36-48/25-50/53
• Safety Statements: 22-26-36/37-45-60-61
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H319-H372-H410
• GHS Precautionary statements: P273-P305 + P351 + P338-P314-P501

Product Information

• Purity: ≥98.0% (HPLC)
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C25H24F6N4