Geometry & MOs

Info

ID:

54887

PubChem CID:

17389485

Reduced:

N3O4C18H18 (2)

Stoich.:

A3B4C18D18 (2)

Weight, g/mol:

736.210692

ΔHf, kcal/mol:

-164.46

Dipole, Da:

4.58

IP(EA), eV:

 -8.81(-1.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1Z)-1-[(2-chloroanilino)methylidene]-7-[(8E)-8-[(2-chloroanilino)methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-ylnaphthalen-2-one

Drug info:

PubChemData

Smile

CC1=CC2=C(/C(=C\NNC(=O)CC#N)/C(=O)C(=C2C(C)C)O)C(=C1C3=C(C\4=C(C=C3C)C(=C(C(=O)/C4=C\NNC(=O)CC#N)O)C(C)C)O)O

DOS

IR

Vibrations