Geometry & MOs

Info

ID:	437128
PubChem CID:	135215046
Reduced:	S2N3H27C40 (1)
Stoich.:	A2B3C27D40 (1)
Weight, g/mol:	674.159889
ΔH_f, kcal/mol:	189.78
Dipole, Da:	2.05
IP(EA), eV:	-8.51(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[10-(4,6-diphenylpyrimidin-2-yl)anthracen-9-yl]-[1,4]benzodithiino[3,2-b]quinoxaline

Drug info:

PubChemData

Smile

CC1(C2=C(C=CC(=C2)C3=CC(=CC=C3)C4=CC5=C(C=C4)SC6=NC7=CC=CC=C7N=C6S5)C8=C1C=C(C=C8)C9=CN=CC=C9)C

DOS

IR

Vibrations