Geometry & MOs

Info

ID:	412652
PubChem CID:	135085557
Reduced:	FeN2O3H59C70 (1)
Stoich.:	AB2C3D59E70 (1)
Weight, g/mol:	428.178193
ΔH_f, kcal/mol:	147.79
Dipole, Da:	5.04
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 3.488179
Charge, e:	2

Chem-info

IUPAC name:

carbanide;methanone;ruthenium(3+) monohydride;tricyclohexylphosphanium

Drug info:

Smile

[CH3-].CO.C1=CC=C(C=C1)C2=C(C3=CC=CC=C3C=C2)C4=C(C(=CC5=CC=CC=C54)CN[C@H](C6=CC=CC=C6)[C@@H](C7=CC=CC=C7)NCC8=CC9=CC=CC=C9C(=C8O)C1=C(C=CC2=CC=CC=C21)C1=CC=CC=C1)O.[Fe]

DOS

IR

Vibrations