Geometry & MOs

Info

ID:

316500

PubChem CID:

126631018

Reduced:

N5H61C97 (1)

Stoich.:

A5B61C97 (1)

Weight, g/mol:

1073.33659

ΔHf, kcal/mol:

469.1

Dipole, Da:

1.71

IP(EA), eV:

 -8.36(-1.07)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2(C3=CC=CC=C3C4=C2C=C5C(=C4)C6=CC=CC=C6N5C7=CC(=NC(=N7)N8C9=CC=CC=C9C1=CC2=C(C=C18)C(C1=CC=CC=C12)(C1=CC=CC=C1)C1=CC=CC=C1)N1C2=CC=CC=C2C2=CC3=C(C=C21)C(C1=CC=CC=C13)(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1

DOS

IR

Vibrations