ChemSpider 2D Image | 3-({4-[(4-{5-[4-({2,5-Bis(hexyloxy)-4-[(3-~2~H)phenylethynyl]phenyl}ethynyl)phenyl]-1,3,4-oxadiazol-2-yl}phenyl)ethynyl]-2,5-bis(hexyloxy)phenyl}ethynyl)benzonitrile | C71H72DN3O5

3-({4-[(4-{5-[4-({2,5-Bis(hexyloxy)-4-[(3-2H)phenylethynyl]phenyl}ethynyl)phenyl]-1,3,4-oxadiazol-2-yl}phenyl)ethynyl]-2,5-bis(hexyloxy)phenyl}ethynyl)benzonitrile

  • Molecular FormulaC71H72DN3O5
  • Average mass1049.363 Da
  • Monoisotopic mass1048.561279 Da
  • ChemSpider ID21430371
  • Non-standard isotope - Non-standard isotope


More details:






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

3-({4-[(4-{5-[4-({2,5-Bis(hexyloxy)-4-[(3-2H)phenylethinyl]phenyl}ethinyl)phenyl]-1,3,4-oxadiazol-2-yl}phenyl)ethinyl]-2,5-bis(hexyloxy)phenyl}ethinyl)benzonitril [German] [ACD/IUPAC Name]
3-({4-[(4-{5-[4-({2,5-Bis(hexyloxy)-4-[(3-2H)phenylethynyl]phenyl}ethynyl)phenyl]-1,3,4-oxadiazol-2-yl}phenyl)ethynyl]-2,5-bis(hexyloxy)phenyl}ethynyl)benzonitrile [ACD/IUPAC Name]
Benzonitrile, 3-[2-[4-[2-[4-[5-[4-[2-[2,5-bis(hexyloxy)-4-[2-(phenyl-3-d)ethynyl]phenyl]ethynyl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]ethynyl]-2,5-bis(hexyloxy)phenyl]ethynyl]- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 1070.6±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 157.3±3.0 kJ/mol
Flash Point: 601.3±37.1 °C
Index of Refraction: 1.629
Molar Refractivity: 314.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 35
#Rule of 5 Violations: 2
ACD/LogP: 24.22
ACD/LogD (pH 5.5): 21.23
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 21.23
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 100 Å2
Polarizability: 124.8±0.5 10-24cm3
Surface Tension: 63.1±5.0 dyne/cm
Molar Volume: 885.9±5.0 cm3

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