Geometry & MOs

Info

ID:	323124
PubChem CID:	126672727
Reduced:	IO5H19C28 (1)
Stoich.:	AB5C19D28 (1)
Weight, g/mol:	760.266068
ΔH_f, kcal/mol:	-83.9
Dipole, Da:	5.45
IP(EA), eV:	-8.68(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[3-(9a-methyl-9-phenyl-4aH-carbazol-3-yl)carbazol-9-yl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine

Drug info:

PubChemData

Smile

COC1=C(C(=CC(=C1)C2C3=C(C=CC4=C3C=C(C=C4)O)OC5=C2C6=C(C=CC(=C6)O)C=C5)I)O

DOS

IR

Vibrations