Geometry & MOs

Info

ID:

442539

PubChem CID:

135252719

Reduced:

ON5H21C36 (1)

Stoich.:

AB5C21D36 (1)

Weight, g/mol:

880.244288

ΔHf, kcal/mol:

215.46

Dipole, Da:

6.19

IP(EA), eV:

 -8.76(-1.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-phenyl-5-[3-[4-[14-[4-[3-(3-phenyl-1,2,4-thiadiazol-5-yl)phenyl]phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]phenyl]phenyl]-1,2,4-thiadiazole

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=NC(=CO2)C3=CC=C(C=C3)C4=NC=CC5=C4C=CN5C6=CC=C(C=C6)C7=CC(=C(C=C7)C#N)C#N

DOS

IR

Vibrations