Geometry & MOs

Info

ID:	314336
PubChem CID:	126621534
Reduced:	S2N3H29C50 (1)
Stoich.:	A2B3C29D50 (1)
Weight, g/mol:	448.080097
ΔH_f, kcal/mol:	251.14
Dipole, Da:	2.78
IP(EA), eV:	-8.2(-1.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(4-chlorophenyl)-2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC=C(C=C2)C3=NC(=C4C5=CC=CC=C5SC4=N3)C6=CC=C(C=C6)N7C8=CC=CC=C8C9=C7C=C1C(=C9)C=CC2=C1C1=CC=CC=C1S2

DOS

IR

Vibrations