Geometry & MOs

Info

ID:

438987

PubChem CID:

135228748

Reduced:

ON3C31H41 (1)

Stoich.:

AB3C31D41 (1)

Weight, g/mol:

426.303499

ΔHf, kcal/mol:

-9.48

Dipole, Da:

7.97

IP(EA), eV:

 -8.51(-0.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1Z)-3-tert-butyl-7-ethyl-1-[(Z)-2-methylidene-3-prop-1-en-2-ylpent-3-enylidene]-6-(6-methylpyridin-3-yl)-3,4-dihydro-2H-isoquinoline

Drug info:

PubChemData

Smile

CCCC(=C)C1=CN2C(CC3=CC(=C(C=C3C2=CC1=O)CC)C4=CN(N=C4)CC(C)C)C(C)(C)C

DOS

IR

Vibrations