Found 37 results

Search term: MF = 'C_{22}H_{32}N_{2}S'
ChemSpider 2D Image | (1R,2R,3aS,5S,5aR,8S,8aS,10aS,10bS,10cS)-8-Isothiocyanato-1,2,5,8-tetramethylhexadecahydro-1-pyrenecarbonitrile | C22H32N2S

(1R,2R,3aS,5S,5aR,8S,8aS,10aS,10bS,10cS)-8-Isothiocyanato-1,2,5,8-tetramethylhexadecahydro-1-pyrenecarbonitrile

  • Molecular FormulaC22H32N2S
  • Average mass356.568 Da
  • Monoisotopic mass356.228607 Da
  • ChemSpider ID24715385

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1R,2R,3aS,5S,5aR,8S,8aS,10aS,10bS,10cS)-8-Isothiocyanato-1,2,5,8-tetramethylhexadecahydro-1-pyrencarbonitril [German] [ACD/IUPAC Name]
(1R,2R,3aS,5S,5aR,8S,8aS,10aS,10bS,10cS)-8-Isothiocyanato-1,2,5,8-tetramethylhexadecahydro-1-pyrenecarbonitrile [ACD/IUPAC Name]
(1R,2R,3aS,5S,5aR,8S,8aS,10aS,10bS,10cS)-8-Isothiocyanato-1,2,5,8-tétraméthylhexadécahydro-1-pyrènecarbonitrile [French] [ACD/IUPAC Name]
1-Pyrenecarbonitrile, hexadecahydro-8-isothiocyanato-1,2,5,8-tetramethyl-, (1R,2R,3aS,5S,5aR,8S,8aS,10aS,10bS,10cS)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL514250/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 486.7±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.2±3.0 kJ/mol
Flash Point: 248.1±25.7 °C
Index of Refraction: 1.654
Molar Refractivity: 106.4±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.80
ACD/LogD (pH 5.5): 6.90
ACD/BCF (pH 5.5): 103089.54
ACD/KOC (pH 5.5): 134908.03
ACD/LogD (pH 7.4): 6.90
ACD/BCF (pH 7.4): 103089.54
ACD/KOC (pH 7.4): 134908.03
Polar Surface Area: 68 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 42.4±7.0 dyne/cm
Molar Volume: 290.0±7.0 cm3

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