Geometry & MOs

Info

ID:

316427

PubChem CID:

126630896

Reduced:

O3N5H45C80 (1)

Stoich.:

A3B5C45D80 (1)

Weight, g/mol:

1171.28371

ΔHf, kcal/mol:

308.48

Dipole, Da:

4.85

IP(EA), eV:

 -8.33(-1.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

11-[4-[4-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-2-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]quinazolin-6-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=C(N2C4=CC=C(C=C4)C5=NC6=C(C=C(C=C6)C7=CC(=CC=C7)N8C9=CC=CC=C9C1=C8C2=C(C=C1)OC1=CC=CC=C12)C(=N5)C1=CC(=CC=C1)N1C2=CC=CC=C2C2=C1C1=C(C=C2)OC2=CC=CC=C21)C1=C(C=C3)OC2=CC=CC=C21

DOS

IR

Vibrations