Geometry & MOs

Info

ID:

316428

PubChem CID:

126630897

Reduced:

S3N5H45C80 (1)

Stoich.:

A3B5C45D80 (1)

Weight, g/mol:

1121.26806

ΔHf, kcal/mol:

391.25

Dipole, Da:

3.4

IP(EA), eV:

 -8.09(-1.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=C(N2C4=CC=C(C=C4)C5=CC6=C(C=C5)N=C(N=C6C7=CC(=CC=C7)N8C9=CC=CC=C9C1=C8C=C2C4=CC=CC=C4SC2=C1)C1=CC=C(C=C1)N1C2=CC=CC=C2C2=C1C=C1C4=CC=CC=C4SC1=C2)C=C1C2=CC=CC=C2SC1=C3

DOS

IR

Vibrations