Geometry & MOs

Info

ID:

316435

PubChem CID:

126630911

Reduced:

O3N5H43C76 (1)

Stoich.:

A3B5C43D76 (1)

Weight, g/mol:

1171.28371

ΔHf, kcal/mol:

297.76

Dipole, Da:

2.67

IP(EA), eV:

 -8.09(-1.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[4-[2-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]quinazolin-6-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=C(N2C4=CC=CC(=C4)C5=CC(=NC(=N5)C6=CC(=CC=C6)N7C8=CC=CC=C8C9=C7C1=C(C=C9)C2=CC=CC=C2O1)C1=CC(=CC=C1)N1C2=CC=CC=C2C2=C1C1=C(C=C2)C2=CC=CC=C2O1)C1=C(C=C3)C2=CC=CC=C2O1

DOS

IR

Vibrations