Geometry & MOs

Info

ID:	328922
PubChem CID:	126729230
Reduced:	O2N3H27C41 (1)
Stoich.:	A2B3C27D41 (1)
Weight, g/mol:	622.207885
ΔH_f, kcal/mol:	138.38
Dipole, Da:	1.72
IP(EA), eV:	-8.55(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-(7,7-dimethyl-[1]benzothiolo[3,2-c]xanthen-10-yl)phenyl]-4,6-diphenylpyrimidine

Drug info:

PubChemData

Smile

CC1C2=C(C=C(C=C2)C3=CC(=CC=C3)C4=NC(=NC(=N4)C5=CC=CC=C5)C6=CC=CC=C6)OC7=C1C=CC8=C7OC9=CC=CC=C89

DOS

IR

Vibrations