Geometry & MOs

Info

ID:	335467
PubChem CID:	127254329
Reduced:	BrOSN3C31H31 (1)
Stoich.:	ABCD3E31F31 (1)
Weight, g/mol:	626.246684
ΔH_f, kcal/mol:	45.21
Dipole, Da:	5.25
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.144169
Charge, e:	0

Chem-info

IUPAC name:

5-[4-(5-hydroxy-5,5-diphenylpent-2-ynyl)piperazin-1-yl]-1,1-diphenylpent-3-yn-1-ol;dihydrochloride

Drug info:

PubChemData

Smile

C1C2CC3CC1CC(C2)(C3)[C@]4([C@@H]([C@H](C(=C(N4)S)C#N)C5=CC(=CC=C5)Br)[N+]6=CC7=CC=CC=C7C=C6)O

DOS

IR

Vibrations