Found 43 results

Search term: MF = 'C_{36}H_{42}N_{6}O_{5}'
ChemSpider 2D Image | (1S,13S)-14-[3-(1H-Benzimidazol-2-yl)propanoyl]-2-benzoyl-6-(2,5-dimethyl-3-furoyl)-2,6,11,14-tetraazabicyclo[11.2.1]hexadecan-12-one | C36H42N6O5

(1S,13S)-14-[3-(1H-Benzimidazol-2-yl)propanoyl]-2-benzoyl-6-(2,5-dimethyl-3-furoyl)-2,6,11,14-tetraazabicyclo[11.2.1]hexadecan-12-one

  • Molecular FormulaC36H42N6O5
  • Average mass638.756 Da
  • Monoisotopic mass638.321655 Da
  • ChemSpider ID71348651

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1S,13S)-14-[3-(1H-Benzimidazol-2-yl)propanoyl]-2-benzoyl-6-(2,5-dimethyl-3-furoyl)-2,6,11,14-tetraazabicyclo[11.2.1]hexadecan-12-on [German] [ACD/IUPAC Name]
(1S,13S)-14-[3-(1H-Benzimidazol-2-yl)propanoyl]-2-benzoyl-6-(2,5-dimethyl-3-furoyl)-2,6,11,14-tetraazabicyclo[11.2.1]hexadecan-12-one [ACD/IUPAC Name]
(1S,13S)-14-[3-(1H-Benzimidazol-2-yl)propanoyl]-2-benzoyl-6-(2,5-diméthyl-3-furoyl)-2,6,11,14-tétraazabicyclo[11.2.1]hexadécan-12-one [French] [ACD/IUPAC Name]
2,6,11,14-Tetraazabicyclo[11.2.1]hexadecan-12-one, 14-[3-(1H-benzimidazol-2-yl)-1-oxopropyl]-2-benzoyl-6-[(2,5-dimethyl-3-furanyl)carbonyl]-, (1S,13S)- [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: 956.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 139.4±3.0 kJ/mol
Flash Point: 532.4±34.3 °C
Index of Refraction: 1.607
Molar Refractivity: 177.5±0.3 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 2.02
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 13.73
ACD/KOC (pH 5.5): 167.66
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 38.90
ACD/KOC (pH 7.4): 475.08
Polar Surface Area: 132 Å2
Polarizability: 70.4±0.5 10-24cm3
Surface Tension: 53.6±3.0 dyne/cm
Molar Volume: 514.1±3.0 cm3

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