Geometry & MOs

Info

ID:

412430

PubChem CID:

135085323

Reduced:

ClRuN3O3H46C60 (1)

Stoich.:

ABC3D3E46F60 (1)

Weight, g/mol:

886.322164

ΔHf, kcal/mol:

211.74

Dipole, Da:

6.93

IP(EA), eV:

 -7.43(-1.7)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[[(1S,2S)-2-[[3-hydroxy-4-(2-phenylnaphthalen-1-yl)naphthalen-2-yl]methylamino]cyclohexyl]amino]methyl]-1-(2-phenylnaphthalen-1-yl)naphthalen-2-ol;iron

Drug info:

PubChemData

Smile

C1C[C@@H]([C@H](CC1)N/C=C/2\C(=O)C(=C3C(=C2)C=CC=C3)C4=C(C=CC5=CC=CC=C45)C6=CC=CC=C6)N/C=C/7\C(=O)C(=C8C(=C7)C=CC=C8)C9=C(C=CC1=CC=CC=C91)C1=CC=CC=C1.[N-]=O.Cl[Ru+]

DOS

IR

Vibrations