ChemSpider 2D Image | (6aS,9R,10R,10aR)-6,6,9-Trimethyl-1-(2-methyl-3-buten-2-yl)-9-vinyl-2,6,6a,7,8,9,10,10a-octahydronaphtho[1,2,3-cd]indole-10-carbonitrile | C26H32N2

(6aS,9R,10R,10aR)-6,6,9-Trimethyl-1-(2-methyl-3-buten-2-yl)-9-vinyl-2,6,6a,7,8,9,10,10a-octahydronaphtho[1,2,3-cd]indole-10-carbonitrile

  • Molecular FormulaC26H32N2
  • Average mass372.546 Da
  • Monoisotopic mass372.256561 Da
  • ChemSpider ID23279351

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(6aS,9R,10R,10aR)-6,6,9-Trimethyl-1-(2-methyl-3-buten-2-yl)-9-vinyl-2,6,6a,7,8,9,10,10a-octahydronaphtho[1,2,3-cd]indol-10-carbonitril [German] [ACD/IUPAC Name]
(6aS,9R,10R,10aR)-6,6,9-Trimethyl-1-(2-methyl-3-buten-2-yl)-9-vinyl-2,6,6a,7,8,9,10,10a-octahydronaphtho[1,2,3-cd]indole-10-carbonitrile [ACD/IUPAC Name]
(6aS,9R,10R,10aR)-6,6,9-Triméthyl-1-(2-méthyl-3-butén-2-yl)-9-vinyl-2,6,6a,7,8,9,10,10a-octahydronaphto[1,2,3-cd]indole-10-carbonitrile [French] [ACD/IUPAC Name]
(6aS,9R,10R,10aR)-9-ethenyl-6,6,9-trimethyl-1-(2-methylbut-3-en-2-yl)-2,6,6a,7,8,9,10,10a-octahydronaphtho[1,2,3-cd]indole-10-carbonitrile
Naphth[1,2,3-cd]indole-10-carbonitrile, 1-(1,1-dimethyl-2-propen-1-yl)-9-ethenyl-2,6,6a,7,8,9,10,10a-octahydro-6,6,9-trimethyl-, (6aS,9R,10R,10aR)- [ACD/Index Name]
ambiguine H isonitrile
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL387426/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 530.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 162.1±15.3 °C
Index of Refraction: 1.591
Molar Refractivity: 116.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.20
ACD/LogD (pH 5.5): 7.34
ACD/BCF (pH 5.5): 221042.23
ACD/KOC (pH 5.5): 232889.72
ACD/LogD (pH 7.4): 7.34
ACD/BCF (pH 7.4): 221043.20
ACD/KOC (pH 7.4): 232890.73
Polar Surface Area: 40 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 45.6±5.0 dyne/cm
Molar Volume: 345.9±5.0 cm3

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