ChemSpider 2D Image | Trimethyl 6,6',6''-[2,4,10,12,18,20-hexaoxo-3,11,19-triazatetracyclo[19.3.1.1~5,9~.1~13,17~]heptacosa-1(25),5(27),6,8,13(26),14,16,21,23-nonaene-3,11,19-triyl]trinicotinate | C45H30N6O12

Trimethyl 6,6',6''-[2,4,10,12,18,20-hexaoxo-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13(26),14,16,21,23-nonaene-3,11,19-triyl]trinicotinate

  • Molecular FormulaC45H30N6O12
  • Average mass846.753 Da
  • Monoisotopic mass846.192200 Da
  • ChemSpider ID30654597

More details:

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

3-Pyridinecarboxylic acid, 6,6',6''-[2,4,10,12,18,20-hexaoxo-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaene-3,11,19-triyl]tris-, trimethyl ester [ACD/Index Name]
6,6',6''-[2,4,10,12,18,20-Hexaoxo-3,11,19-triazatétracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13(26),14,16,21,23-nonaène-3,11,19-triyl]trinicotinate de triméthyle [French] [ACD/IUPAC Name]
Trimethyl 6,6',6''-[2,4,10,12,18,20-hexaoxo-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13(26),14,16,21,23-nonaene-3,11,19-triyl]trinicotinate [ACD/IUPAC Name]
Trimethyl-6,6',6''-[2,4,10,12,18,20-hexaoxo-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13(26),14,16,21,23-nonaen-3,11,19-triyl]trinicotinat [German] [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: 1022.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 149.6±3.0 kJ/mol
Flash Point: 571.9±34.3 °C
Index of Refraction: 1.648
Molar Refractivity: 215.9±0.3 cm3
#H bond acceptors: 18
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 1.11
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 174.35
ACD/KOC (pH 5.5): 1399.59
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 174.36
ACD/KOC (pH 7.4): 1399.73
Polar Surface Area: 230 Å2
Polarizability: 85.6±0.5 10-24cm3
Surface Tension: 65.2±3.0 dyne/cm
Molar Volume: 593.6±3.0 cm3

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