Geometry & MOs

Info

ID:

316411

PubChem CID:

126630879

Reduced:

N5H61C85 (1)

Stoich.:

A5B61C85 (1)

Weight, g/mol:

1171.28371

ΔHf, kcal/mol:

334.93

Dipole, Da:

2.58

IP(EA), eV:

 -8.08(-1.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[3-[4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-6-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]quinazolin-2-yl]phenyl]-[1]benzothiolo[3,2-c]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=CC(=NC(=N7)C8=CC=C(C=C8)N9C1=C(C2=CC=CC=C29)C2=C(C=C1)C(C1=CC=CC=C12)(C)C)C1=CC(=CC=C1)N1C2=C(C3=CC=CC=C31)C1=C(C=C2)C(C2=CC=CC=C21)(C)C)C

DOS

IR

Vibrations