Geometry & MOs

Info

ID:

438887

PubChem CID:

135228647

Reduced:

N3C36H49 (1)

Stoich.:

A3B36C49 (1)

Weight, g/mol:

414.267114

ΔHf, kcal/mol:

84.39

Dipole, Da:

5.21

IP(EA), eV:

 -8.81(-0.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(Z,1Z)-1-[3-tert-butyl-7-methyl-6-(2-methylpyridin-4-yl)-3,4-dihydro-2H-isoquinolin-1-ylidene]-3-prop-1-en-2-ylpent-3-en-2-one

Drug info:

PubChemData

Smile

C/C=C(\C=N/CN1CCC(C1)C=C)/C2=CC(=C(C=C2C)/C(=C/C(=C)/C(=C\C)/C(=C)C#N)/C)CC(C)C(C)(C)C

DOS

IR

Vibrations