ChemSpider 2D Image | (2Z,4R,9R,10E,17Z,19R,24R,25E,34R,39R,40E)-3,10,18,25,33,40-Hexaazaheptacyclo[40.3.1.1~12,16~.1~27,31~.0~4,9~.0~19,24~.0~34,39~]octatetraconta-1(46),2,10,12(48),13,15,17,25,27(47),28,30,32,40,42,44-pe
ntadecaene | C42H48N6

(2Z,4R,9R,10E,17Z,19R,24R,25E,34R,39R,40E)-3,10,18,25,33,40-Hexaazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(46),2,10,12(48),13,15,17,25,27(47),28,30,32,40,42,44-pe ntadecaene

  • Molecular FormulaC42H48N6
  • Average mass636.871 Da
  • Monoisotopic mass636.394043 Da
  • ChemSpider ID8993169
  • 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,10E,17Z,19R,24R,25E,34R,39R,40E)-3,10,18,25,33,40-Hexaazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(46),2,10,12(48),13,15,17,25,27(47),28,30,32,40,42,44-pe
 ntadecaen [German] [ACD/IUPAC Name]
(2Z,4R,9R,10E,17Z,19R,24R,25E,34R,39R,40E)-3,10,18,25,33,40-Hexaazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(46),2,10,12(48),13,15,17,25,27(47),28,30,32,40,42,44-pe
 ntadecaene [ACD/IUPAC Name]
(2Z,4R,9R,10E,17Z,19R,24R,25E,34R,39R,40E)-3,10,18,25,33,40-Hexaazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatétraconta-1(46),2,10,12(48),13,15,17,25,27(47),28,30,32,40,42,44-pe
 ntadécaène [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: 831.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 116.6±3.0 kJ/mol
Flash Point: 451.3±35.1 °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): 6.44
ACD/BCF (pH 5.5): 16693.38
ACD/KOC (pH 5.5): 10978.44
ACD/LogD (pH 7.4): 8.21
ACD/BCF (pH 7.4): 984667.19
ACD/KOC (pH 7.4): 647568.88
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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