Geometry & MOs

Info

ID:

316341

PubChem CID:

126630750

Reduced:

N5H63C89 (1)

Stoich.:

A5B63C89 (1)

Weight, g/mol:

1171.28371

ΔHf, kcal/mol:

360.69

Dipole, Da:

3.71

IP(EA), eV:

 -8.29(-1.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1(C2=CC=CC=C2C3=C1C4=C(C=C3)C5=CC=CC=C5N4C6=CC=C(C=C6)C7=NC(=NC8=C7C=C(C=C8)C9=CC(=CC=C9)N1C2=CC=CC=C2C2=C1C1=C(C=C2)C2=CC=CC=C2C1(C)C)C1=CC(=CC=C1)N1C2=CC=CC=C2C2=C1C1=C(C=C2)C2=CC=CC=C2C1(C)C)C

DOS

IR

Vibrations