Found 28 results

Search term: MF = 'C_{38}H_{36}N_{4}O_{3}'
ChemSpider 2D Image | 3,3'-{[(3aS,4R,8R)-4,8-dibenzyl-2,2-dimethyl-6-oxodihydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepine-5,7(4H,6H)-diyl]dimethanediyl}dibenzonitrile | C38H36N4O3

3,3'-{[(3aS,4R,8R)-4,8-dibenzyl-2,2-dimethyl-6-oxodihydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepine-5,7(4H,6H)-diyl]dimethanediyl}dibenzonitrile

  • Molecular FormulaC38H36N4O3
  • Average mass596.717 Da
  • Monoisotopic mass596.278748 Da
  • ChemSpider ID23213303

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

3,3'-{[(3aS,4R,8R)-4,8-Dibenzyl-2,2-dimethyl-6-oxodihydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepin-5,7(4H,6H)-diyl]dimethylen}dibenzonitril [German] [ACD/IUPAC Name]
3,3'-{[(3aS,4R,8R)-4,8-Dibenzyl-2,2-dimethyl-6-oxodihydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepine-5,7(4H,6H)-diyl]bis(methylene)}dibenzonitrile [ACD/IUPAC Name]
3,3'-{[(3aS,4R,8R)-4,8-dibenzyl-2,2-dimethyl-6-oxodihydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepine-5,7(4H,6H)-diyl]dimethanediyl}dibenzonitrile
3,3'-{[(3aS,4R,8R)-4,8-Dibenzyl-2,2-diméthyl-6-oxodihydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazépine-5,7(4H,6H)-diyl]diméthylène}dibenzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 3,3'-[[(3aS,4R,8R)-dihydro-2,2-dimethyl-6-oxo-4,8-bis(phenylmethyl)-4H-1,3-dioxolo[4,5-e][1,3]diazepine-5,7(3aH,6H)-diyl]bis(methylene)]bis- [ACD/Index Name]
3-[4,8-dibenzyl-7-(3-cyanobenzyl)-2,2-dimethyl-6-oxo-(3aS,4R,8R,8aS)-perhydro[1,3]dioxolo[4,5-e][1,3]diazepin-5-ylmethyl]benzonitrile

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

Density: 1.3±0.1 g/cm3
Boiling Point: 773.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 112.6±3.0 kJ/mol
Flash Point: 421.8±32.9 °C
Index of Refraction: 1.660
Molar Refractivity: 172.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 8.55
ACD/LogD (pH 5.5): 6.77
ACD/BCF (pH 5.5): 81712.98
ACD/KOC (pH 5.5): 114234.66
ACD/LogD (pH 7.4): 6.77
ACD/BCF (pH 7.4): 81712.98
ACD/KOC (pH 7.4): 114234.66
Polar Surface Area: 90 Å2
Polarizability: 68.5±0.5 10-24cm3
Surface Tension: 65.1±5.0 dyne/cm
Molar Volume: 467.8±5.0 cm3

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