Geometry & MOs

Info

ID:

51175

PubChem CID:

12013809

Reduced:

CoN2O2H42C50 (1)

Stoich.:

AB2C2D42E50 (1)

Weight, g/mol:

702.324629

ΔHf, kcal/mol:

293.03

Dipole, Da:

10.72

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 6.117842

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C2=CC=CC=C2C=C1)C3=C4C=CC=CC4=C/C(=C\N[C@@H]5CCCC[C@H]5N/C=C\6/C=C7C=CC=CC7=C(C6=O)C8=C(C=CC9=CC=CC=C98)C)/C3=O.[Co]

DOS

IR

Vibrations