Geometry & MOs

Info

ID:	182098
PubChem CID:	76840447
Reduced:	IrSN3C12H12 (1)
Stoich.:	ABC3D12E12 (1)
Weight, g/mol:	529.208945
ΔH_f, kcal/mol:	251.3
Dipole, Da:	20.73
IP(EA), eV:	-9.24(-5.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-[6-(3-isocyanophenyl)pyridin-2-yl]-2-[6-[5-(trifluoromethyl)pyrazolidin-3-yl]pyridin-2-yl]propyl]phenol

Drug info:

PubChemData

Smile

CCC1=NN(C=C1[N+]#[C-])C2=C(SC(=[C-]2)C)C.[Ir]

DOS

IR

Vibrations