Geometry & MOs

Info

ID:

316471

PubChem CID:

126630973

Reduced:

O3N5H43C76 (1)

Stoich.:

A3B5C43D76 (1)

Weight, g/mol:

1073.33659

ΔHf, kcal/mol:

416.17

Dipole, Da:

4.27

IP(EA), eV:

 -8.21(-1.95)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=C(N2C4=CC=C(C=C4)C5=CC(=NC(=N5)C6=CC=C(C=C6)N7C8=CC=CC=C8C9=C7C1=C(C=C9)C2=CC=CC=C2O1)C1=CC=C(C=C1)N1C2=CC=CC=C2C2=C1C1=C(C=C2)C2=CC=CC=C2O1)C1=C(C=C3)C2=CC=CC=C2O1

DOS

IR

Vibrations