Geometry & MOs

Info

ID:

51177

PubChem CID:

12013811

Reduced:

CoN2O2H38C48 (1)

Stoich.:

AB2C2D38E48 (1)

Weight, g/mol:

674.293328

ΔHf, kcal/mol:

640.71

Dipole, Da:

62.23

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 6.790547

Charge, e:

 0

Chem-info

IUPAC name:

(3Z)-1-naphthalen-1-yl-3-[[[(1R,2R)-2-[[(E)-(4-naphthalen-1-yl-3-oxonaphthalen-2-ylidene)methyl]amino]cyclohexyl]amino]methylidene]naphthalen-2-one

Drug info:

PubChemData

Smile

C1CC[C@H]([C@@H](C1)N/C=C/2\C=C3C=CC=CC3=C(C2=O)C4=CC=CC5=CC=CC=C54)N/C=C\6/C=C7C=CC=CC7=C(C6=O)C8=CC=CC9=CC=CC=C98.[Co]

DOS

IR

Vibrations