ChemSpider 2D Image | (4S,4'S)-2,2'-Bis(4-fluorophenyl)-5,5'-diisobutyl-4,4'-diphenoxy-2,2',4,4'-tetrahydro-3H,3'H-4,4'-bipyrazole-3,3'-dione | C38H36F2N4O4

(4S,4'S)-2,2'-Bis(4-fluorophenyl)-5,5'-diisobutyl-4,4'-diphenoxy-2,2',4,4'-tetrahydro-3H,3'H-4,4'-bipyrazole-3,3'-dione

  • Molecular FormulaC38H36F2N4O4
  • Average mass650.714 Da
  • Monoisotopic mass650.270447 Da
  • ChemSpider ID30656663

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(4S,4'S)-2,2'-Bis(4-fluorophenyl)-5,5'-diisobutyl-4,4'-diphenoxy-2,2',4,4'-tetrahydro-3H,3'H-4,4'-bipyrazole-3,3'-dione [ACD/IUPAC Name]
(4S,4'S)-2,2'-Bis(4-fluorophényl)-5,5'-diisobutyl-4,4'-diphénoxy-2,2',4,4'-tétrahydro-3H,3'H-4,4'-bipyrazole-3,3'-dione [French] [ACD/IUPAC Name]
(4S,4'S)-2,2'-Bis(4-fluorphenyl)-5,5'-diisobutyl-4,4'-diphenoxy-2,2',4,4'-tetrahydro-3H,3'H-4,4'-bipyrazol-3,3'-dion [German] [ACD/IUPAC Name]
[4,4'-Bi-1H-pyrazole]-5,5'(4H,4'H)-dione, 1,1'-bis(4-fluorophenyl)-3,3'-bis(2-methylpropyl)-4,4'-diphenoxy-, (4S,4'S)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 789.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 114.8±3.0 kJ/mol
Flash Point: 431.2±32.9 °C
Index of Refraction: 1.608
Molar Refractivity: 181.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 9.70
ACD/LogD (pH 5.5): 7.47
ACD/BCF (pH 5.5): 279812.41
ACD/KOC (pH 5.5): 275702.78
ACD/LogD (pH 7.4): 7.47
ACD/BCF (pH 7.4): 279813.34
ACD/KOC (pH 7.4): 275703.69
Polar Surface Area: 84 Å2
Polarizability: 71.7±0.5 10-24cm3
Surface Tension: 44.3±7.0 dyne/cm
Molar Volume: 523.4±7.0 cm3

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