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+

Advertisements

Please login to be able to add spectra, identifiers, links and publications.

Comments
Image
Spectrum
CIF
Identifier
Description
Format: Insert the DOI number only, not the DOI prefix.
Enter 10.1021/ol702040y not DOI: 10.1021/ol702040y
Use lookup button to fetch DOI record.

Click OK to accept, Cancel to reject fetch result.

OK Cancel
Enter PubMed Id in the text box below. Use lookup button to fetch PubMed record. Click OK to accept, Cancel to reject fetch result.

Click OK to accept, Cancel to reject fetch result.

OK Cancel
Add:

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 Copy

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+ Copy

InChIKey:

PBZQTKRWYXTXIS-WLRTZDKTBU

Std. InChI:

InChI=1S/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+ Copy

Std. InChIKey:

PBZQTKRWYXTXIS-WLRTZDKTSA-N

Patents

Articles

Identifiers

AddDescription

Predicted Properties

Pred. Prop. (ACD/Labs)
NMRShiftDB
Exptl. Prop.

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

Tags

UC-150D

Spectra

Images

CIFs

RSC Databases

Royal Society of Chemistry