Geometry & MOs

Info

ID:

299134

PubChem CID:

117672510

Reduced:

NO13C63H73 (1)

Stoich.:

AB13C63D73 (1)

Weight, g/mol:

585.258266

ΔHf, kcal/mol:

-519.48

Dipole, Da:

3.57

IP(EA), eV:

 -9.09(-1.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2E)-2-[1-cyano-2-(4-hydroxy-3,3-dimethylbutoxy)-2-oxoethylidene]-7-methyl-1,3-benzodithiol-4-yl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate

Drug info:

PubChemData

Smile

CCCCC1CCC(CC1)C(=O)OC2=CC=C(C=C2)C(=O)OC3CCC(CC3)C(=O)OC4=CC(=C(C=C4)OC(=O)C5CCC(CC5)OC(=O)C6=CC=C(C=C6)OC(=O)C7CCC(CC7)CCCC)C8=NC9=CC=CC=C9O8

DOS

IR

Vibrations