Geometry & MOs

Info

ID:

316378

PubChem CID:

126630835

Reduced:

SN2H14C25 (3)

Stoich.:

AB2C14D25 (3)

Weight, g/mol:

1171.28371

ΔHf, kcal/mol:

387.19

Dipole, Da:

2.22

IP(EA), eV:

 -8.21(-1.47)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=CC4=C(C=C3N2C5=CC=C(C=C5)C6=NC(=NC(=N6)C7=CC(=CC=C7)N8C9=CC=CC=C9C1=CC2=C(C=C18)SC1=CC=CC=C12)C1=CC=C(C=C1)N1C2=CC=CC=C2C2=CC3=C(C=C21)SC1=CC=CC=C13)SC1=CC=CC=C14

DOS

IR

Vibrations