Geometry & MOs

Info

ID:	439152
PubChem CID:	135228917
Reduced:	N3O5C24H25 (1)
Stoich.:	A3B5C24D25 (1)
Weight, g/mol:	445.272927
ΔH_f, kcal/mol:	-139.21
Dipole, Da:	11.67
IP(EA), eV:	-9.57(-1.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z,1Z)-1-[3-tert-butyl-7-ethyl-6-(2-methoxypyrimidin-5-yl)-3,4-dihydro-2H-isoquinolin-1-ylidene]-3-prop-1-en-2-ylpent-3-en-2-one

Drug info:

PubChemData

Smile

CC(C)(C)C1CC2=CC(=C(C=C2C3=CC(=O)C(=CN13)C(=O)O)OC)C4=CN=C(N=C4)OC

DOS

IR

Vibrations