ChemSpider 2D Image | (1R,3S)-2-Benzyl-N-(diphenylmethyl)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydro-3-isoquinolinecarbothioamide | C38H36N2O2S

(1R,3S)-2-Benzyl-N-(diphenylmethyl)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydro-3-isoquinolinecarbothioamide

  • Molecular FormulaC38H36N2O2S
  • Average mass584.770 Da
  • Monoisotopic mass584.249756 Da
  • ChemSpider ID30657242

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R,3S)-2-Benzyl-N-(diphenylmethyl)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydro-3-isochinolincarbothioamid [German] [ACD/IUPAC Name]
(1R,3S)-2-Benzyl-N-(diphénylméthyl)-6,7-diméthoxy-1-phényl-1,2,3,4-tétrahydro-3-isoquinoléinecarbothioamide [French] [ACD/IUPAC Name]
(1R,3S)-2-Benzyl-N-(diphenylmethyl)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydro-3-isoquinolinecarbothioamide [ACD/IUPAC Name]
3-Isoquinolinecarbothioamide, N-(diphenylmethyl)-1,2,3,4-tetrahydro-6,7-dimethoxy-1-phenyl-2-(phenylmethyl)-, (1R,3S)- [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: 701.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.7±3.0 kJ/mol
Flash Point: 378.1±35.7 °C
Index of Refraction: 1.646
Molar Refractivity: 177.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 8.47
ACD/LogD (pH 5.5): 7.72
ACD/BCF (pH 5.5): 429241.19
ACD/KOC (pH 5.5): 371335.13
ACD/LogD (pH 7.4): 7.73
ACD/BCF (pH 7.4): 442056.50
ACD/KOC (pH 7.4): 382421.59
Polar Surface Area: 66 Å2
Polarizability: 70.5±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 490.3±3.0 cm3

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