Geometry & MOs

Info

ID:	442527
PubChem CID:	135252705
Reduced:	N5H27C43 (1)
Stoich.:	A5B27C43 (1)
Weight, g/mol:	702.253195
ΔH_f, kcal/mol:	243.85
Dipole, Da:	4.54
IP(EA), eV:	-8.19(-1.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[2-[4-(benzotriazol-1-yl)phenyl]-7-phenylindolo[2,3-b]carbazol-5-yl]phenyl]benzonitrile

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=CC=CC=C3N2C4=CC=C(C=C4)C5=NC=C6C(=C5)C7=CC=CC=C7N6C8=CC=C(C=C8)C9=C1C=CC=NC1=NC=C9

DOS

IR

Vibrations