Geometry & MOs

Info

ID:	325192
PubChem CID:	126681883
Reduced:	N5H31C49 (1)
Stoich.:	A5B31C49 (1)
Weight, g/mol:	417.103275
ΔH_f, kcal/mol:	274.54
Dipole, Da:	2.06
IP(EA), eV:	-8.55(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-(2-chloro-6-phenylpyrimidin-4-yl)benzo[k]phenanthridine

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC(=NC(=N2)C3=CC4=C(C=C(C5=CC=CC=C54)C6=NC(=NC(=N6)C7=CC=CC=C7)C8=CC=CC=C8)C9=CC=CC=C93)C1=CC=CC=C1

DOS

IR

Vibrations