ChemSpider 2D Image | 1-[2,16-Dibenzyl-13-ethyl-17-oxa-2,5,6,7,12,15-hexaazatricyclo[12.2.1.1~4,7~]octadeca-1(16),4(18),5,14-tetraen-12-yl]-3-phenyl-1-propanone | C36H40N6O2

1-[2,16-Dibenzyl-13-ethyl-17-oxa-2,5,6,7,12,15-hexaazatricyclo[12.2.1.14,7]octadeca-1(16),4(18),5,14-tetraen-12-yl]-3-phenyl-1-propanone

  • Molecular FormulaC36H40N6O2
  • Average mass588.742 Da
  • Monoisotopic mass588.321289 Da
  • ChemSpider ID79736404

More details:

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

1-[2,16-Dibenzyl-13-ethyl-17-oxa-2,5,6,7,12,15-hexaazatricyclo[12.2.1.14,7]octadeca-1(16),4(18),5,14-tetraen-12-yl]-3-phenyl-1-propanon [German] [ACD/IUPAC Name]
1-[2,16-Dibenzyl-13-ethyl-17-oxa-2,5,6,7,12,15-hexaazatricyclo[12.2.1.14,7]octadeca-1(16),4(18),5,14-tetraen-12-yl]-3-phenyl-1-propanone [ACD/IUPAC Name]
1-[2,16-Dibenzyl-13-éthyl-17-oxa-2,5,6,7,12,15-hexaazatricyclo[12.2.1.14,7]octadéca-1(16),4(18),5,14-tétraén-12-yl]-3-phényl-1-propanone [French] [ACD/IUPAC Name]
1-Propanone, 1-[13-ethyl-2,16-bis(phenylmethyl)-17-oxa-2,5,6,7,12,15-hexaazatricyclo[12.2.1.14,7]octadeca-4(18),5,14,16-tetraen-12-yl]-3-phenyl- [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: 804.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 116.9±3.0 kJ/mol
Flash Point: 440.2±37.1 °C
Index of Refraction: 1.640
Molar Refractivity: 176.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 5.82
ACD/LogD (pH 5.5): 5.26
ACD/BCF (pH 5.5): 5877.53
ACD/KOC (pH 5.5): 17360.99
ACD/LogD (pH 7.4): 5.26
ACD/BCF (pH 7.4): 5877.85
ACD/KOC (pH 7.4): 17361.94
Polar Surface Area: 80 Å2
Polarizability: 69.9±0.5 10-24cm3
Surface Tension: 49.0±7.0 dyne/cm
Molar Volume: 489.3±7.0 cm3

Click to predict properties on the Chemicalize site


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