ChemSpider 2D Image | 4,4'-{1-[3-(Azacyclotridecan-1-yl)propyl]-1H-pyrrole-3,4-diyl}bis(6-nitro-1,2-benzenediol) | C31H40N4O8

4,4'-{1-[3-(Azacyclotridecan-1-yl)propyl]-1H-pyrrole-3,4-diyl}bis(6-nitro-1,2-benzenediol)

  • Molecular FormulaC31H40N4O8
  • Average mass596.671 Da
  • Monoisotopic mass596.284607 Da
  • ChemSpider ID88296261

More details:

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

1,2-Benzenediol, 4,4'-[1-(3-azacyclotridec-1-ylpropyl)-1H-pyrrole-3,4-diyl]bis[6-nitro- [ACD/Index Name]
4,4'-{1-[3-(Azacyclotridecan-1-yl)propyl]-1H-pyrrol-3,4-diyl}bis(6-nitro-1,2-benzoldiol) [German] [ACD/IUPAC Name]
4,4'-{1-[3-(Azacyclotridecan-1-yl)propyl]-1H-pyrrole-3,4-diyl}bis(6-nitro-1,2-benzenediol) [ACD/IUPAC Name]
4,4'-{1-[3-(Azacyclotridécan-1-yl)propyl]-1H-pyrrole-3,4-diyl}bis(6-nitro-1,2-benzènediol) [French] [ACD/IUPAC Name]
1561902-73-5 [RN]
ICSN3250

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

Density: 1.4±0.1 g/cm3
Boiling Point: 723.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.5±3.0 kJ/mol
Flash Point: 391.5±32.9 °C
Index of Refraction: 1.640
Molar Refractivity: 157.9±0.5 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 8.46
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 187.73
ACD/KOC (pH 5.5): 208.84
ACD/LogD (pH 7.4): 4.55
ACD/BCF (pH 7.4): 382.92
ACD/KOC (pH 7.4): 425.98
Polar Surface Area: 181 Å2
Polarizability: 62.6±0.5 10-24cm3
Surface Tension: 59.0±7.0 dyne/cm
Molar Volume: 438.0±7.0 cm3

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