ChemSpider 2D Image | (2R,5R)-5-Isopropyl-2-methyl-11-{[1-(4-methylbenzyl)-1H-benzimidazol-2-yl]methyl}-1,4,7,11-tetraazacyclopentadecane-3,6,15-trione | C31H42N6O3

(2R,5R)-5-Isopropyl-2-methyl-11-{[1-(4-methylbenzyl)-1H-benzimidazol-2-yl]methyl}-1,4,7,11-tetraazacyclopentadecane-3,6,15-trione

  • Molecular FormulaC31H42N6O3
  • Average mass546.704 Da
  • Monoisotopic mass546.331848 Da
  • ChemSpider ID71341861

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,5R)-5-Isopropyl-2-methyl-11-{[1-(4-methylbenzyl)-1H-benzimidazol-2-yl]methyl}-1,4,7,11-tetraazacyclopentadecan-3,6,15-trion [German] [ACD/IUPAC Name]
(2R,5R)-5-Isopropyl-2-methyl-11-{[1-(4-methylbenzyl)-1H-benzimidazol-2-yl]methyl}-1,4,7,11-tetraazacyclopentadecane-3,6,15-trione [ACD/IUPAC Name]
(2R,5R)-5-Isopropyl-2-méthyl-11-{[1-(4-méthylbenzyl)-1H-benzimidazol-2-yl]méthyl}-1,4,7,11-tétraazacyclopentadécane-3,6,15-trione [French] [ACD/IUPAC Name]
1,4,7,11-Tetraazacyclopentadecane-3,6,15-trione, 2-methyl-5-(1-methylethyl)-11-[[1-[(4-methylphenyl)methyl]-1H-benzimidazol-2-yl]methyl]-, (2R,5R)- [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: 863.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 125.4±3.0 kJ/mol
Flash Point: 475.7±34.3 °C
Index of Refraction: 1.623
Molar Refractivity: 157.2±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 3.13
ACD/KOC (pH 5.5): 29.33
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 72.65
ACD/KOC (pH 7.4): 680.12
Polar Surface Area: 108 Å2
Polarizability: 62.3±0.5 10-24cm3
Surface Tension: 47.0±7.0 dyne/cm
Molar Volume: 445.5±7.0 cm3

Click to predict properties on the Chemicalize site


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