Bookmark and Share
Please login to be able to add spectra, identifiers, links and publications.
  • Comments
  • Image
  • Spectrum
  • CIF
  • Identifier
  • Description
  • Add:
Inherent Properties, Identifiers and References
ChemSpider ID: 21105841
Empirical Formula: C37H36N2O2
Molecular Weight: 540.6939
Nominal Mass: 540 Da
Average Mass: 540.6939 Da
Monoisotopic Mass: 540.277678 Da
Systematic Name: N-[2-(tert-butylamino)-1-(2-naphthyl)-2-oxo-ethyl]-N-methyl-4-pyr​en-1-yl-butanamide
SMILES: CC(C)(C)NC(=O)C(N(C)C(=O)CCCc4ccc3ccc2cccc1ccc4c3c12)c5ccc6ccccc6​c5
InChI: InChI=1/C37H36N2O2/c1-37(2,3)38-36(41)35(30-20-15-24-9-5-6-10-29(​24)23-30)39(4)32(40)14-8-11-25-16-17-28-19-18-26-12-7-13-27-21-22​-31(25)34(28)33(26)27/h5-7,9-10,12-13,15-23,35H,8,11,14H2,1-4H3,(​H,38,41)
InChIKey: NUNVDGNLCJMQCZ-UHFFFAOYAN
Std. InChI: InChI=1S/C37H36N2O2/c1-37(2,3)38-36(41)35(30-20-15-24-9-5-6-10-29​(24)23-30)39(4)32(40)14-8-11-25-16-17-28-19-18-26-12-7-13-27-21-2​2-31(25)34(28)33(26)27/h5-7,9-10,12-13,15-23,35H,8,11,14H2,1-4H3,​(H,38,41)
Std. InChIKey: NUNVDGNLCJMQCZ-UHFFFAOYSA-N
Associated Data Sources and Commercial Suppliers Filter
Patents
PubMed Articles
Disclaimer (Details...) Supplemental Information
Names and Synonyms

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

1-pyreneb​utanamide​, N-[2-[(​1,1-dimet​hylethyl)​amino]-1-​(2-naphth​alenyl)-2​-oxoethyl​]-N-methy​l-

N-[2-(ter​t-butylam​ino)-1-(n​aphthalen​-2-yl)-2-​oxoethyl]​-N-methyl​-4-(pyren​-1-yl)but​anamide

ACD/LogP: 7.95 # of Rule of 5 Violations: 2
ACD/LogD (pH 5.5): 7.95 ACD/LogD (pH 7.4): 7.95
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: 8 Polar Surface Area: 49.41 Å2
Index of Refraction: 1.698 Molar Refractivity: 173.38 cm3
Molar Volume: 449.2 cm3 Polarizability: 68.73 10-24cm3
Surface Tension: 53.9 dyne/cm Density: 1.203 g/cm3
Flash Point: 430.8 °C Enthalpy of Vaporization: 114.73 kJ/mol
Boiling Point: 788.7 °C at 760 mmHg Vapour Pressure: 7.51E-25 mmHg at 25°C