Geometry & MOs

Info

ID:	193405
PubChem CID:	78391540
Reduced:	BrNO2H42C43 (1)
Stoich.:	ABC2D42E43 (1)
Weight, g/mol:	594.18819
ΔH_f, kcal/mol:	66.5
Dipole, Da:	0.9
IP(EA), eV:	-9.17(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-(4-bromophenyl)-4-hydroxybut-2-ynyl]-3-methyl-2-(tritylamino)pentanamide

Drug info:

PubChemData

Smile

CCC(C)C(CC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)NCC#CC(C4=CC=C(C=C4)Br)OCC5=CC=CC=C5

DOS

IR

Vibrations