ChemSpider 2D Image | daphenylline | C21H27N

daphenylline

  • Molecular FormulaC21H27N
  • Average mass293.446 Da
  • Monoisotopic mass293.214355 Da
  • ChemSpider ID28286511

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(2S,3R,5R,6S,10S,13S)-2,6-Dimethyl-8-azahexacyclo[11.6.1.02,10.03,8.05,19.016,20]icosa-1(20),16,18-trien [German] [ACD/IUPAC Name]
(2S,3R,5R,6S,10S,13S)-2,6-Dimethyl-8-azahexacyclo[11.6.1.02,10.03,8.05,19.016,20]icosa-1(20),16,18-triene [ACD/IUPAC Name]
(2S,3R,5R,6S,10S,13S)-2,6-Diméthyl-8-azahexacyclo[11.6.1.02,10.03,8.05,19.016,20]icosa-1(20),16,18-triène [French] [ACD/IUPAC Name]
1H-1,5:2,12-Dimethanoazuleno[1,8,7-jkl][3]benzazocine, 3,4,5,8,9,9a,10,11,12,12a-decahydro-4,12a-dimethyl-, (1R,4S,5R,9aS,12S,12aS)- [ACD/Index Name]
daphenylline

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

Density: 1.2±0.1 g/cm3
Boiling Point: 399.7±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.1±3.0 kJ/mol
Flash Point: 174.8±21.7 °C
Index of Refraction: 1.637
Molar Refractivity: 89.8±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.11
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 2.49
ACD/KOC (pH 5.5): 9.11
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 25.30
ACD/KOC (pH 7.4): 92.60
Polar Surface Area: 3 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 49.7±5.0 dyne/cm
Molar Volume: 250.2±5.0 cm3

Click to predict properties on the Chemicalize site


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