Geometry & MOs

Info

ID:

316416

PubChem CID:

126630884

Reduced:

N5H63C89 (1)

Stoich.:

A5B63C89 (1)

Weight, g/mol:

1171.28371

ΔHf, kcal/mol:

351.66

Dipole, Da:

3.53

IP(EA), eV:

 -8.05(-1.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

11-[3-[6-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-4-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]quinazolin-2-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole

Drug info:

PubChemData

Smile

CC1(C2=C(C3=CC=CC=C31)C4=C(C=C2)N(C5=CC=CC=C54)C6=CC=C(C=C6)C7=CC8=C(C=C7)N=C(N=C8C9=CC=C(C=C9)N1C2=C(C3=CC=CC=C31)C1=C(C=C2)C(C2=CC=CC=C21)(C)C)C1=CC=C(C=C1)N1C2=C(C3=CC=CC=C31)C1=C(C=C2)C(C2=CC=CC=C21)(C)C)C

DOS

IR

Vibrations