Geometry & MOs

Info

ID:

426424

PubChem CID:

135144053

Reduced:

ON4H42C57 (1)

Stoich.:

AB4C42D57 (1)

Weight, g/mol:

806.398462

ΔHf, kcal/mol:

319.03

Dipole, Da:

5.25

IP(EA), eV:

 -8.12(-0.41)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

9-[(3E)-4-[3-[4-(5a,9a-dihydrodibenzofuran-1-yl)-6-cyclohexa-1,5-dien-1-yl-1,3,5-triazin-2-yl]phenyl]hexa-1,3,5-trien-2-yl]-7-(6-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-4,4a,4b,8a-tetrahydrocarbazole

Drug info:

PubChemData

Smile

C=C/C(=C\C(=C)C1=NC(N=C(N1)C2=CC=CC=C2)C3=CC=CC4=C3OC5C4C=CC=C5)/C6=CC(=CC=C6)N7C8=CC=CC=C8C9=C7C=C(C=C9)C1=CC=CC=C1C1=CC=CC=C1

DOS

IR

Vibrations