ChemSpider 2D Image | Cyclohexyl{8-[(1-ethyl-1H-benzimidazol-5-yl)carbonyl]-5-isopropyl-13-methyl-2,3,4,5,6,7,8,9-octahydro-1H-1,5,8-benzotriazacycloundecin-1-yl}methanone | C33H45N5O2

Cyclohexyl{8-[(1-ethyl-1H-benzimidazol-5-yl)carbonyl]-5-isopropyl-13-methyl-2,3,4,5,6,7,8,9-octahydro-1H-1,5,8-benzotriazacycloundecin-1-yl}methanone

  • Molecular FormulaC33H45N5O2
  • Average mass543.743 Da
  • Monoisotopic mass543.357300 Da
  • ChemSpider ID77198188

More details:

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

Cyclohexyl{8-[(1-ethyl-1H-benzimidazol-5-yl)carbonyl]-5-isopropyl-13-methyl-2,3,4,5,6,7,8,9-octahydro-1H-1,5,8-benzotriazacycloundecin-1-yl}methanon [German] [ACD/IUPAC Name]
Cyclohexyl{8-[(1-ethyl-1H-benzimidazol-5-yl)carbonyl]-5-isopropyl-13-methyl-2,3,4,5,6,7,8,9-octahydro-1H-1,5,8-benzotriazacycloundecin-1-yl}methanone [ACD/IUPAC Name]
Cyclohexyl{8-[(1-éthyl-1H-benzimidazol-5-yl)carbonyl]-5-isopropyl-13-méthyl-2,3,4,5,6,7,8,9-octahydro-1H-1,5,8-benzotriazacycloundécin-1-yl}méthanone [French] [ACD/IUPAC Name]
Methanone, cyclohexyl[8-[(1-ethyl-1H-benzimidazol-5-yl)carbonyl]-2,3,4,5,6,7,8,9-octahydro-13-methyl-5-(1-methylethyl)-1H-1,5,8-benzotriazacycloundecin-1-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: 764.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 111.3±3.0 kJ/mol
Flash Point: 415.9±35.7 °C
Index of Refraction: 1.622
Molar Refractivity: 161.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 5.14
ACD/LogD (pH 5.5): 1.55
ACD/BCF (pH 5.5): 1.65
ACD/KOC (pH 5.5): 6.78
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 34.38
ACD/KOC (pH 7.4): 141.35
Polar Surface Area: 62 Å2
Polarizability: 64.1±0.5 10-24cm3
Surface Tension: 45.3±7.0 dyne/cm
Molar Volume: 459.4±7.0 cm3

Click to predict properties on the Chemicalize site


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