Geometry & MOs

Info

ID:

316393

PubChem CID:

126630854

Reduced:

O3N5H45C80 (1)

Stoich.:

A3B5C45D80 (1)

Weight, g/mol:

1121.26806

ΔHf, kcal/mol:

302.68

Dipole, Da:

1.02

IP(EA), eV:

 -8.21(-1.49)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=CC4=C(C=C3N2C5=CC=CC(=C5)C6=CC7=C(C=C6)N=C(N=C7C8=CC(=CC=C8)N9C1=CC=CC=C1C1=CC2=C(C=C19)OC1=CC=CC=C12)C1=CC(=CC=C1)N1C2=CC=CC=C2C2=CC3=C(C=C21)OC1=CC=CC=C13)OC1=CC=CC=C14

DOS

IR

Vibrations