ChemSpider 2D Image | 2-(3,5-Dimethyl-1H-1,2,4-triazol-1-yl)-1-{5-isopropyl-1-[(4-methoxyphenyl)acetyl]-13-methyl-1,2,3,4,5,6,7,9-octahydro-8H-1,5,8-benzotriazacycloundecin-8-yl}ethanone | C31H42N6O3

2-(3,5-Dimethyl-1H-1,2,4-triazol-1-yl)-1-{5-isopropyl-1-[(4-methoxyphenyl)acetyl]-13-methyl-1,2,3,4,5,6,7,9-octahydro-8H-1,5,8-benzotriazacycloundecin-8-yl}ethanone

  • Molecular FormulaC31H42N6O3
  • Average mass546.704 Da
  • Monoisotopic mass546.331848 Da
  • ChemSpider ID80807239

More details:

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

2-(3,5-Dimethyl-1H-1,2,4-triazol-1-yl)-1-{5-isopropyl-1-[(4-methoxyphenyl)acetyl]-13-methyl-1,2,3,4,5,6,7,9-octahydro-8H-1,5,8-benzotriazacycloundecin-8-yl}ethanon [German] [ACD/IUPAC Name]
2-(3,5-Dimethyl-1H-1,2,4-triazol-1-yl)-1-{5-isopropyl-1-[(4-methoxyphenyl)acetyl]-13-methyl-1,2,3,4,5,6,7,9-octahydro-8H-1,5,8-benzotriazacycloundecin-8-yl}ethanone [ACD/IUPAC Name]
2-(3,5-Diméthyl-1H-1,2,4-triazol-1-yl)-1-{5-isopropyl-1-[2-(4-méthoxyphényl)acétyl]-13-méthyl-1,2,3,4,5,6,7,9-octahydro-8H-1,5,8-benzotriazacycloundécin-8-yl}éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-1-[1,2,3,4,5,6,7,9-octahydro-1-[2-(4-methoxyphenyl)acetyl]-13-methyl-5-(1-methylethyl)-8H-1,5,8-benzotriazacycloundecin-8-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: 802.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 116.6±3.0 kJ/mol
Flash Point: 439.0±37.1 °C
Index of Refraction: 1.600
Molar Refractivity: 159.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 1.26
ACD/BCF (pH 5.5): 1.10
ACD/KOC (pH 5.5): 5.74
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 36.87
ACD/KOC (pH 7.4): 192.08
Polar Surface Area: 84 Å2
Polarizability: 63.1±0.5 10-24cm3
Surface Tension: 43.3±7.0 dyne/cm
Molar Volume: 465.2±7.0 cm3

Click to predict properties on the Chemicalize site


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