ChemSpider 2D Image | 21-[4,5-Bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-2,2,7,7,12,12,17,17-octamethyl-20,22-dithia-24,25,26,27-tetraazahexacyclo[16.5.1.1~3,6~.1~8,11~.1~13,16~.0~19,23~]heptacosa-1(23),3,5,8,10,13,15,18-o ctaene | C38H48N4S6

21-[4,5-Bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-2,2,7,7,12,12,17,17-octamethyl-20,22-dithia-24,25,26,27-tetraazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(23),3,5,8,10,13,15,18-o ctaene

  • Molecular FormulaC38H48N4S6
  • Average mass753.205 Da
  • Monoisotopic mass752.220337 Da
  • ChemSpider ID30659971

More details:

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

21-[4,5-Bis(propylsulfanyl)-1,3-dithiol-2-yliden]-2,2,7,7,12,12,17,17-octamethyl-20,22-dithia-24,25,26,27-tetraazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(23),3,5,8,10,13,15,18-oc
 taen [German] [ACD/IUPAC Name]
21-[4,5-Bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-2,2,7,7,12,12,17,17-octamethyl-20,22-dithia-24,25,26,27-tetraazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(23),3,5,8,10,13,15,18-o
 ctaene [ACD/IUPAC Name]
21-[4,5-Bis(propylsulfanyl)-1,3-dithiol-2-ylidène]-2,2,7,7,12,12,17,17-octaméthyl-20,22-dithia-24,25,26,27-tétraazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(23),3,5,8,10,13,15,18-o
 ctaène [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 747.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 105.1±3.0 kJ/mol
Flash Point: 406.0±32.9 °C
Index of Refraction: 1.721
Molar Refractivity: 219.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 9.96
ACD/LogD (pH 5.5): 10.15
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 7881525.00
ACD/LogD (pH 7.4): 10.15
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 7881577.00
Polar Surface Area: 215 Å2
Polarizability: 86.9±0.5 10-24cm3
Surface Tension: 71.6±5.0 dyne/cm
Molar Volume: 554.4±5.0 cm3

Click to predict properties on the Chemicalize site


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