ChemSpider 2D Image | (3S,11S)-3-[4-(2-Methyl-2-propanyl)phenyl]-10-(trifluoroacetyl)-11-[4-(trifluoromethyl)phenyl]-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one | C32H28F6N2O2

(3S,11S)-3-[4-(2-Methyl-2-propanyl)phenyl]-10-(trifluoroacetyl)-11-[4-(trifluoromethyl)phenyl]-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

  • Molecular FormulaC32H28F6N2O2
  • Average mass586.567 Da
  • Monoisotopic mass586.205505 Da
  • ChemSpider ID7818061

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,11S)-3-[4-(2-Méthyl-2-propanyl)phényl]-10-(2,2,2-trifluoroacétyl)-11-[4-(trifluorométhyl)phényl]-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazépin-1-one [French] [ACD/IUPAC Name]
(3S,11S)-3-[4-(2-Methyl-2-propanyl)phenyl]-10-(trifluoracetyl)-11-[4-(trifluormethyl)phenyl]-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-on [German] [ACD/IUPAC Name]
(3S,11S)-3-[4-(2-Methyl-2-propanyl)phenyl]-10-(trifluoroacetyl)-11-[4-(trifluoromethyl)phenyl]-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one [ACD/IUPAC Name]
1H-Dibenzo[b,e][1,4]diazepin-1-one, 3-[4-(1,1-dimethylethyl)phenyl]-2,3,4,5,10,11-hexahydro-10-(2,2,2-trifluoroacetyl)-11-[4-(trifluoromethyl)phenyl]-, (3S,11S)- [ACD/Index Name]

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

ZINC08432783 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 647.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.5±3.0 kJ/mol
Flash Point: 345.5±31.5 °C
Index of Refraction: 1.588
Molar Refractivity: 144.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 8.45
ACD/LogD (pH 5.5): 7.54
ACD/BCF (pH 5.5): 316816.81
ACD/KOC (pH 5.5): 301336.06
ACD/LogD (pH 7.4): 7.54
ACD/BCF (pH 7.4): 316819.25
ACD/KOC (pH 7.4): 301338.38
Polar Surface Area: 49 Å2
Polarizability: 57.4±0.5 10-24cm3
Surface Tension: 48.1±5.0 dyne/cm
Molar Volume: 430.0±5.0 cm3

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