Geometry & MOs

Info

ID:

431593

PubChem CID:

135171681

Reduced:

O2N3H31C53 (1)

Stoich.:

A2B3C31D53 (1)

Weight, g/mol:

765.241627

ΔHf, kcal/mol:

201.61

Dipole, Da:

2.58

IP(EA), eV:

 -7.95(-1.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[4-[3-[9-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-16-yl)carbazol-3-yl]carbazol-9-yl]phenyl]benzonitrile

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=C3C(=CC(=N2)N4C5=C(C=C(C=C5)C6=CC7=C(C=C6)N(C8=CC=CC=C87)C9=CC=CC=C9)C1=CC=CC=C14)C1=C(O3)C=CC2=C1OC1=CC=CC=C21

DOS

IR

Vibrations