Geometry & MOs

Info

ID:

316395

PubChem CID:

126630858

Reduced:

O3N5H43C76 (1)

Stoich.:

A3B5C43D76 (1)

Weight, g/mol:

1171.28371

ΔHf, kcal/mol:

290.01

Dipole, Da:

3.76

IP(EA), eV:

 -8.2(-1.37)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=C(N2C4=CC=C(C=C4)C5=CC(=NC(=N5)C6=CC(=CC=C6)N7C8=CC=CC=C8C9=C7C=C1C2=CC=CC=C2OC1=C9)C1=CC(=CC=C1)N1C2=CC=CC=C2C2=C1C=C1C4=CC=CC=C4OC1=C2)C=C1C2=CC=CC=C2OC1=C3

DOS

IR

Vibrations