Geometry & MOs

Info

ID:	311423
PubChem CID:	126592382
Reduced:	N5H37C53 (1)
Stoich.:	A5B37C53 (1)
Weight, g/mol:	470.129824
ΔH_f, kcal/mol:	258.78
Dipole, Da:	1.67
IP(EA), eV:	-8.11(-1.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[3-chloro-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinoline

Drug info:

PubChemData

Smile

CC1(C2=CC=CC=C2C3=C1C=C4C(=C3)C5=CC=CC=C5N4C6=CC(=CC(=C6)C7=NC(=NC(=N7)C8=CC=CC=C8)C9=CC=CC=C9)C1=CN=C(C=C1)C1=CC=CC=C1)C

DOS

IR

Vibrations