Geometry & MOs

Info

ID:

431454

PubChem CID:

135171534

Reduced:

SN5O5H65C119 (1)

Stoich.:

AB5C5D65E119 (1)

Weight, g/mol:

740.246378

ΔHf, kcal/mol:

416.3

Dipole, Da:

3.04

IP(EA), eV:

 -8.21(-1.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[9-[4-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N2C3=C(C=C(C=C3)C4=CC5=C(C=C4)OC6=C5C=CC=C6C7=CC8=C(C=C7)C9=C(N8C1=CC3=C(C=C1)OC1=C3N=C3C4=CC=CC=C4OC3=C1)C=C(C=C9)C1=CC3=C(C=C1)C1=C(N3C3=CC=CC=C3)C=C(C=C1)C1=CC=C(C=C1)C1=CC3=C(C=C1)C1=CC=CC=C1N3C1=C3C4=CC=CC=C4SC3=C3C(=C1)C1=C(O3)C=C3C(=C1)C1=CC=CC=C1O3)C1=CC=CC=C12

DOS

IR

Vibrations