Geometry & MOs

Info

ID:

316363

PubChem CID:

126630804

Reduced:

S3N5H45C80 (1)

Stoich.:

A3B5C45D80 (1)

Weight, g/mol:

1171.28371

ΔHf, kcal/mol:

391.39

Dipole, Da:

2.98

IP(EA), eV:

 -8.17(-1.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

7-[3-[6-[3-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-4-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]quinazolin-2-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=CC4=C(C=C3N2C5=CC=C(C=C5)C6=NC7=C(C=C(C=C7)C8=CC(=CC=C8)N9C1=CC=CC=C1C1=CC2=C(C=C19)SC1=CC=CC=C12)C(=N6)C1=CC(=CC=C1)N1C2=CC=CC=C2C2=CC3=C(C=C21)SC1=CC=CC=C13)SC1=CC=CC=C14

DOS

IR

Vibrations