ChemSpider 2D Image | 4,4'-[3,10-Dithiatricyclo[10.2.2.2~5,8~]octadeca-1(14),5,7,12,15,17-hexaene-6,17-diyl]bis(2-methyl-3-butyn-2-ol) | C26H28O2S2

4,4'-[3,10-Dithiatricyclo[10.2.2.25,8]octadeca-1(14),5,7,12,15,17-hexaene-6,17-diyl]bis(2-methyl-3-butyn-2-ol)

  • Molecular FormulaC26H28O2S2
  • Average mass436.629 Da
  • Monoisotopic mass436.153076 Da
  • ChemSpider ID30657218

More details:

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

3-Butyn-2-ol, 4,4'-(3,10-dithiatricyclo[10.2.2.25,8]octadeca-5,7,12,14,15,17-hexaene-6,17-diyl)bis[2-methyl- [ACD/Index Name]
4,4'-[3,10-Dithiatricyclo[10.2.2.25,8]octadeca-1(14),5,7,12,15,17-hexaen-6,17-diyl]bis(2-methyl-3-butin-2-ol) [German] [ACD/IUPAC Name]
4,4'-[3,10-Dithiatricyclo[10.2.2.25,8]octadeca-1(14),5,7,12,15,17-hexaene-6,17-diyl]bis(2-methyl-3-butyn-2-ol) [ACD/IUPAC Name]
4,4'-[3,10-Dithiatricyclo[10.2.2.25,8]octadéca-1(14),5,7,12,15,17-hexaène-6,17-diyl]bis(2-méthyl-3-butyn-2-ol) [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 664.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.7±3.0 kJ/mol
Flash Point: 321.5±30.2 °C
Index of Refraction: 1.667
Molar Refractivity: 129.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.77
ACD/LogD (pH 5.5): 6.23
ACD/BCF (pH 5.5): 32148.78
ACD/KOC (pH 5.5): 58588.48
ACD/LogD (pH 7.4): 6.23
ACD/BCF (pH 7.4): 32148.67
ACD/KOC (pH 7.4): 58588.29
Polar Surface Area: 91 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 65.3±5.0 dyne/cm
Molar Volume: 347.5±5.0 cm3

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