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Creative Commons Attribution-ShareAlike 3.0 United States Inherent Properties, Identifiers and References
ChemSpider ID: 21105601
Empirical Formula: C31H32N2O2
Molecular Weight: 464.598
Nominal Mass: 464 Da
Average Mass: 464.598 Da
Monoisotopic Mass: 464.246378 Da
Systematic Name: (E)-N-benzyl-N-[2-(tert-butylamino)-2-oxo-1-(9-phenanthryl)ethyl]​but-2-enamide
SMILES: CC(C)(C)NC(=O)C(N(Cc1ccccc1)C(=O)\C=C\C)c3cc4ccccc4c2ccccc23
InChI: InChI=1/C31H32N2O2/c1-5-13-28(34)33(21-22-14-7-6-8-15-22)29(30(35​)32-31(2,3)4)27-20-23-16-9-10-17-24(23)25-18-11-12-19-26(25)27/h5​-20,29H,21H2,1-4H3,(H,32,35)/b13-5+
InChIKey: PBZQTKRWYXTXIS-WLRTZDKTBU
Creative Commons Attribution-ShareAlike 3.0 United States (Details...) Original Reference(s)
Data SourceExternal ID(s)
Antony_WilliamsN/A
Creative Commons Attribution-ShareAlike 3.0 United States Disclaimer (Details...) Supplemental Information

Tags

UC-150D
(Details...) Names and Synonyms Creative Commons Attribution-ShareAlike 3.0 United States

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

(2E)-N-benzyl-N-[2-(tert-butylamino)-2-oxo-1-(phenanthren-9-yl)ethyl]but-2-enamide
9-phenanthreneacetamide, N-(1,1-dimethylethyl)-alpha-[[(2E)-1-oxo-2-buten-1-yl](phenylmethyl)amino]-
UsefulChem UC150D
UsefulChem UC-150D
(Details...) Predicted Properties
LogP: ACD/LogP: 6.18
# of Rule of 5 Violations: 1
ACD/LogD (pH 5.5): 6.18 ACD/LogD (pH 7.4): 6.18
ACD/BCF (pH 5.5): ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5): ACD/KOC (pH 7.4):
#H bond acceptors: 4 #H bond donors: 1
#Freely Rotating Bonds: 7 Polar Surface Area: 49.41 Å2
Index of Refraction: 1.636 Molar Refractivity: 145.07 cm3
Molar Volume: 404.4 cm3 Polarizability: 57.51 10-24cm3
Surface Tension: 48.3 dyne/cm Density: 1.148 g/cm3
Flash Point: 398.3 °C Enthalpy of Vaporization: 107.24 kJ/mol
Boiling Point: 734.9 °C at 760 mmHg Vapour Pressure: 1.84E-21 mmHg at 25°C
Creative Commons Attribution-ShareAlike 3.0 United States (Details...) Spectra
Type: CNMR
Comments: The Bradley Research Group Dept of Chemistry Drexel University
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Type: HNMR
Comments: The Bradley Research Group Dept Of Chemistry Drexel University
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Creative Commons Attribution-ShareAlike 3.0 United States (Details...) Images
Comments: Crystals resulting from the experiment described here: http://usefulchem.wikispaces.com/Exp150
Creative Commons Attribution-ShareAlike 3.0 United States (Details...) CIFs

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