InChI=1/C35H38N2O2/c1-22-13-19-28(23(2)21-22)33(34(39)36-35(3,4)5)37(6)30(38)12-8-9-24-14-15-27-17-16-25-10-7-11-26-18-20-29(24)32(27)31(25)26/h7,10-11,13-21,33H,8-9,12H2,1-6H3,(H,36,39)

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Inherent Properties, Identifiers and References

ChemSpider ID:	21106206
Empirical Formula:	C₃₅H₃₈N₂O₂
Molecular Weight:	518.6884
Nominal Mass:	518 Da
Average Mass:	518.6884 Da
Monoisotopic Mass:	518.293328 Da

Systematic Name:

N-[2-(tert-butylamino)-1-(2,4-dimethylphenyl)-2-oxo-ethyl]-N-methyl-4-pyren-1-yl-butanamide

SMILES:

CC(C)(C)NC(=O)C(N(C)C(=O)CCCc4ccc3ccc2cccc1ccc4c3c12)c5ccc(C)cc5C Copy

InChI:

InChI=1/C35H38N2O2/c1-22-13-19-28(23(2)21-22)33(34(39)36-35(3,4)5)37(6)30(38)12-8-9-24-14-15-27-17-16-25-10-7-11-26-18-20-29(24)32(27)31(25)26/h7,10-11,13-21,33H,8-9,12H2,1-6H3,(H,36,39) Copy

InChIKey:

ROCINQRRRJMEQM-UHFFFAOYAT

Std. InChI:

InChI=1S/C35H38N2O2/c1-22-13-19-28(23(2)21-22)33(34(39)36-35(3,4)5)37(6)30(38)12-8-9-24-14-15-27-17-16-25-10-7-11-26-18-20-29(24)32(27)31(25)26/h7,10-11,13-21,33H,8-9,12H2,1-6H3,(H,36,39) Copy

Std. InChIKey:

ROCINQRRRJMEQM-UHFFFAOYSA-N

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Identifiers

Predicted Properties

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

ACD/LogP:	7.64	# of Rule of 5 Violations:	2
ACD/LogD (pH 5.5):	7.64	ACD/LogD (pH 7.4):	7.64
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:	1.659	Molar Refractivity:	165.19 cm³
Molar Volume:	447.7 cm³	Polarizability:	65.48 10^-24cm³
Surface Tension:	49.7 dyne/cm	Density:	1.158 g/cm³
Flash Point:	405.2 °C	Enthalpy of Vaporization:	108.82 kJ/mol
Boiling Point:	746.4 °C at 760 mmHg	Vapour Pressure:	3.73E-22 mmHg at 25°C

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Royal Society of Chemistry