Geometry & MOs

Info

ID:	439036
PubChem CID:	135228799
Reduced:	NOC12H18 (2)
Stoich.:	ABC12D18 (2)
Weight, g/mol:	430.273262
ΔH_f, kcal/mol:	-96.15
Dipole, Da:	2.25
IP(EA), eV:	-9.04(0.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H](C(C)C)C(O)OC(CC1C2=CC=CC=C2C3N1C=NC3)C4CCCCC4

DOS

IR

Vibrations