ChemSpider 2D Image | (2Z,4R,9R,10Z,16Z,18R,23R,24Z,30E,32R,37R,38E)-3,10,17,24,31,38-Hexaazaheptacyclo[38.2.2.2~12,15~.2~26,29~.0~4,9~.0~18,23~.0~32,37~]octatetraconta-1(42),2,10,12,14,16,24,26,28,30,38,40,43,45,47-pentad
ecaene | C42H48N6

(2Z,4R,9R,10Z,16Z,18R,23R,24Z,30E,32R,37R,38E)-3,10,17,24,31,38-Hexaazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1(42),2,10,12,14,16,24,26,28,30,38,40,43,45,47-pentad ecaene

  • Molecular FormulaC42H48N6
  • Average mass636.871 Da
  • Monoisotopic mass636.394043 Da
  • ChemSpider ID8945685
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(2Z,4R,9R,10Z,16Z,18R,23R,24Z,30E,32R,37R,38E)-3,10,17,24,31,38-Hexaazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1(42),2,10,12,14,16,24,26,28,30,38,40,43,45,47-pentad 
ecaen [German] [ACD/IUPAC Name]
(2Z,4R,9R,10Z,16Z,18R,23R,24Z,30E,32R,37R,38E)-3,10,17,24,31,38-Hexaazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1(42),2,10,12,14,16,24,26,28,30,38,40,43,45,47-pentad 
ecaene [ACD/IUPAC Name]
(2Z,4R,9R,10Z,16Z,18R,23R,24Z,30E,32R,37R,38E)-3,10,17,24,31,38-Hexaazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatétraconta-1(42),2,10,12,14,16,24,26,28,30,38,40,43,45,47-pentad 
écaène [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 794.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 111.5±3.0 kJ/mol
Flash Point: 429.0±33.7 °C
Index of Refraction: 1.655
Molar Refractivity: 196.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 2
ACD/LogP: 8.16
ACD/LogD (pH 5.5): 6.63
ACD/BCF (pH 5.5): 25505.22
ACD/KOC (pH 5.5): 16595.97
ACD/LogD (pH 7.4): 8.24
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 680582.06
Polar Surface Area: 74 Å2
Polarizability: 77.9±0.5 10-24cm3
Surface Tension: 48.1±7.0 dyne/cm
Molar Volume: 535.9±7.0 cm3

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