ChemSpider 2D Image | 2-[5-Amino-5-methyl-4,16-dioxo-14-phenyl-3-oxa-15-azatricyclo[15.3.1.1~7,11~]docosa-1(21),7(22),8,10,12,14,17,19-octaen-19-yl]benzonitrile | C34H27N3O3

2-[5-Amino-5-methyl-4,16-dioxo-14-phenyl-3-oxa-15-azatricyclo[15.3.1.17,11]docosa-1(21),7(22),8,10,12,14,17,19-octaen-19-yl]benzonitrile

  • Molecular FormulaC34H27N3O3
  • Average mass525.596 Da
  • Monoisotopic mass525.205261 Da
  • ChemSpider ID26327692

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2-[5-Amino-5-methyl-4,16-dioxo-14-phenyl-3-oxa-15-azatricyclo[15.3.1.17,11]docosa-1(21),7(22),8,10,12,14,17,19-octaen-19-yl]benzonitril [German] [ACD/IUPAC Name]
2-[5-Amino-5-methyl-4,16-dioxo-14-phenyl-3-oxa-15-azatricyclo[15.3.1.17,11]docosa-1(21),7(22),8,10,12,14,17,19-octaen-19-yl]benzonitrile [ACD/IUPAC Name]
2-[5-Amino-5-méthyl-4,16-dioxo-14-phényl-3-oxa-15-azatricyclo[15.3.1.17,11]docosa-1(21),7(22),8,10,12,14,17,19-octaén-19-yl]benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 2-[5-amino-5-methyl-4,16-dioxo-14-phenyl-3-oxa-15-azatricyclo[15.3.1.17,11]docosa-1(21),7,9,11(22),12,14,17,19-octaen-19-yl]- [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: 804.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 117.0±3.0 kJ/mol
Flash Point: 440.3±37.1 °C
Index of Refraction: 1.631
Molar Refractivity: 156.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 4.90
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 142.97
ACD/KOC (pH 5.5): 511.36
ACD/LogD (pH 7.4): 4.78
ACD/BCF (pH 7.4): 2387.95
ACD/KOC (pH 7.4): 8541.07
Polar Surface Area: 106 Å2
Polarizability: 62.2±0.5 10-24cm3
Surface Tension: 49.0±7.0 dyne/cm
Molar Volume: 440.3±7.0 cm3

Click to predict properties on the Chemicalize site


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