Geometry & MOs

Info

ID:

316400

PubChem CID:

126630865

Reduced:

S3N5H45C80 (1)

Stoich.:

A3B5C45D80 (1)

Weight, g/mol:

1121.26806

ΔHf, kcal/mol:

403.85

Dipole, Da:

3.05

IP(EA), eV:

 -8.27(-1.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

12-[4-[4-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]-6-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]pyrimidin-2-yl]phenyl]-[1]benzothiolo[2,3-a]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=C(C=C7)N8C9=CC=CC=C9C1=C8C2=C(C=C1)SC1=CC=CC=C12)C1=CC=C(C=C1)N1C2=CC=CC=C2C2=C1C1=C(C=C2)SC2=CC=CC=C21)C1=C(C=C3)SC2=CC=CC=C21

DOS

IR

Vibrations