Geometry & MOs

Info

ID:

316905

PubChem CID:

126631988

Reduced:

O3N6H46C81 (1)

Stoich.:

A3B6C46D81 (1)

Weight, g/mol:

1304.449496

ΔHf, kcal/mol:

325.67

Dipole, Da:

2.81

IP(EA), eV:

 -8.41(-1.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

9-[3-[2,4-bis[3-(3-dibenzofuran-3-ylcarbazol-9-yl)phenyl]-4,5-dihydropyrimidin-6-yl]phenyl]-3-dibenzofuran-3-ylcarbazole

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=C(N2C4=CC=C(C=C4)C5=NC(=NC(=N5)N6C7=C(C=C(C=C7)C8=CC9=C(C=C8)C1=CC=CC=C1O9)C1=CC=CC=C16)N1C2=C(C=C(C=C2)C2=CC4=C(C=C2)C2=CC=CC=C2O4)C2=CC=CC=C21)C=CC(=C3)C1=CC2=C(C=C1)C1=CC=CC=C1O2

DOS

IR

Vibrations