ChemSpider 2D Image | 5'-(3-Methylbutyl)-10'-[(1,2,5-trimethyl-1H-pyrrol-3-yl)carbonyl]-3,4-dihydro-2H,3'H,6'H,14'H-spiro[naphthalene-1,1'-[2,5,10,13]tetraazacyclotetradecane]-3',6',14'-trione | C32H45N5O4

5'-(3-Methylbutyl)-10'-[(1,2,5-trimethyl-1H-pyrrol-3-yl)carbonyl]-3,4-dihydro-2H,3'H,6'H,14'H-spiro[naphthalene-1,1'-[2,5,10,13]tetraazacyclotetradecane]-3',6',14'-trione

  • Molecular FormulaC32H45N5O4
  • Average mass563.731 Da
  • Monoisotopic mass563.347168 Da
  • ChemSpider ID114939163

More details:

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

5'-(3-Methylbutyl)-10'-[(1,2,5-trimethyl-1H-pyrrol-3-yl)carbonyl]-3,4-dihydro-2H,3'H,6'H,14'H-spiro[naphthalene-1,1'-[2,5,10,13]tetraazacyclotetradecane]-3',6',14'-trione [ACD/IUPAC Name]
Spiro[naphthalene-1(2H),5'-[1,4,7,10]tetraazacyclotetradecane]-3',6',14'-trione, 3,4-dihydro-1'-(3-methylbutyl)-10'-[(1,2,5-trimethyl-1H-pyrrol-3-yl)carbonyl]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 870.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 126.5±3.0 kJ/mol
Flash Point: 480.0±34.3 °C
Index of Refraction: 1.609
Molar Refractivity: 160.8±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 76.71
ACD/KOC (pH 5.5): 777.66
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 76.71
ACD/KOC (pH 7.4): 777.65
Polar Surface Area: 104 Å2
Polarizability: 63.8±0.5 10-24cm3
Surface Tension: 46.4±7.0 dyne/cm
Molar Volume: 464.7±7.0 cm3

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