Geometry & MOs

Info

ID:

311372

PubChem CID:

126591224

Reduced:

N4H38C55 (1)

Stoich.:

A4B38C55 (1)

Weight, g/mol:

604.172168

ΔHf, kcal/mol:

299.12

Dipole, Da:

5.4

IP(EA), eV:

 -8.18(-1.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[2-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]-6-phenylpyrimidin-4-yl]benzonitrile

Drug info:

PubChemData

Smile

C/C=C\C=C/C(=C)C1(C2=CC=CC=C2C3=C1C=C4C5=CC=CC=C5N(C4=C3)C6=CC=CC(=C6)C7=NC(=CC(=N7)C8=CC=CC(=C8)C#N)C9=CC=CC=C9)C1=CC=CC=C1

DOS

IR

Vibrations