ChemSpider 2D Image | 9-{[2-(4-Bromophenyl)-2-oxoethyl]sulfanyl}-2-hydroxy-4a,6a,7-trimethyl-2,3,4,4a,4b,5,6,6a,11,11a,11b,12-dodecahydro-1H-naphtho[2',1':4,5]indeno[1,2-c]pyridine-10-carbonitrile | C32H35BrN2O2S

9-{[2-(4-Bromophenyl)-2-oxoethyl]sulfanyl}-2-hydroxy-4a,6a,7-trimethyl-2,3,4,4a,4b,5,6,6a,11,11a,11b,12-dodecahydro-1H-naphtho[2',1':4,5]indeno[1,2-c]pyridine-10-carbonitrile

  • Molecular FormulaC32H35BrN2O2S
  • Average mass591.602 Da
  • Monoisotopic mass590.160278 Da
  • ChemSpider ID3288090

More details:

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

1H-Naphth[2',1':4,5]indeno[1,2-c]pyridine-10-carbonitrile, 9-[[2-(4-bromophenyl)-2-oxoethyl]thio]-2,3,4,4a,4b,5,6,6a,11,11a,11b,12-dodecahydro-2-hydroxy-4a,6a,7-trimethyl- [ACD/Index Name]
9-{[2-(4-Bromophenyl)-2-oxoethyl]sulfanyl}-2-hydroxy-4a,6a,7-trimethyl-2,3,4,4a,4b,5,6,6a,11,11a,11b,12-dodecahydro-1H-naphtho[2',1':4,5]indeno[1,2-c]pyridine-10-carbonitrile [ACD/IUPAC Name]
9-{[2-(4-Bromophényl)-2-oxoéthyl]sulfanyl}-2-hydroxy-4a,6a,7-triméthyl-2,3,4,4a,4b,5,6,6a,11,11a,11b,12-dodécahydro-1H-naphto[2',1':4,5]indéno[1,2-c]pyridine-10-carbonitrile [French] [ACD/IUPAC Name]
9-{[2-(4-Bromphenyl)-2-oxoethyl]sulfanyl}-2-hydroxy-4a,6a,7-trimethyl-2,3,4,4a,4b,5,6,6a,11,11a,11b,12-dodecahydro-1H-naphtho[2',1':4,5]indeno[1,2-c]pyridin-10-carbonitril [German] [ACD/IUPAC Name]
6-[2-(4-bromophenyl)-2-oxoethylthio]-17-hydroxy-8,10,14-trimethyl-7-azapentacyclo[11.8.0.0<2,10>.0<4,9>.0<14,19>]henicosa-4(9),5,7,19-tetraene-5-carbonitrile

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

Density: 1.4±0.1 g/cm3
Boiling Point: 701.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.8±3.0 kJ/mol
Flash Point: 377.8±32.9 °C
Index of Refraction: 1.666
Molar Refractivity: 155.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 8.32
ACD/LogD (pH 5.5): 7.79
ACD/BCF (pH 5.5): 487006.56
ACD/KOC (pH 5.5): 409928.47
ACD/LogD (pH 7.4): 7.79
ACD/BCF (pH 7.4): 487010.84
ACD/KOC (pH 7.4): 409932.09
Polar Surface Area: 99 Å2
Polarizability: 61.5±0.5 10-24cm3
Surface Tension: 66.5±5.0 dyne/cm
Molar Volume: 417.7±5.0 cm3

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