Geometry & MOs

Info

ID:

412013

PubChem CID:

135084876

Reduced:

MnO2N4H44C60 (1)

Stoich.:

AB2C4D44E60 (1)

Weight, g/mol:

852.346427

ΔHf, kcal/mol:

365.8

Dipole, Da:

7.02

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 5.285838

Charge, e:

 0

Chem-info

IUPAC name:

(3Z)-3-[[[(2R)-2-(1-methylimidazol-4-yl)-2-[[(Z)-[3-oxo-4-(2-phenylnaphthalen-1-yl)naphthalen-2-ylidene]methyl]amino]ethyl]amino]methylidene]-1-(2-phenylnaphthalen-1-yl)naphthalen-2-one

Drug info:

PubChemData

Smile

CN1C=C(N=C1)[C@@H](CN/C=C\2/C=C3C=CC=CC3=C(C2=O)C4=C(C=CC5=CC=CC=C54)C6=CC=CC=C6)N/C=C\7/C=C8C=CC=CC8=C(C7=O)C9=C(C=CC1=CC=CC=C19)C1=CC=CC=C1.[Mn]

DOS

IR

Vibrations