Geometry & MOs

Info

ID:

408193

PubChem CID:

135080954

Reduced:

N4O4C88H117 (2)

Stoich.:

A4B4C88D117 (2)

Weight, g/mol:

914.29676

ΔHf, kcal/mol:

-89.09

Dipole, Da:

11.97

IP(EA), eV:

 -7.57(-1.71)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

zinc;tri(propan-2-yl)-[2-[4-(36-propan-2-yl-2,11,20,29,34,36,41,43-octaza-40,42-diazanidadecacyclo[28.9.1.13,10.112,19.121,28.04,9.013,18.022,27.031,39.033,37]tritetraconta-1(39),2,4,6,8,10(43),11,13,15,17,19,21(41),22,24,26,28,30,32,34,37-icosaen-35-yl)phenyl]ethynyl]silane

Drug info:

PubChemData

Smile

CCCCCCCCCCCCOC1=CC2=C(C=C1)C3=CC4=C(C=C3C5=C2C=C(C=C5)OCCCCCCCCCCCC)C6=NC7=NC(=NC8=C9C=C1C2=C(C=C(C=C2)OCCCCCCCCCCCC)C2=C(C1=CC9=C(N8)N=C1C3=C(C=C5C8=C(C=C(C=C8)OCCCCCCCCCCCC)C8=C(C5=C3)C=CC(=C8)OCCCCCCCCCCCC)C(=N1)N=C4N6)C=CC(=C2)OCCCCCCCCCCCC)C1=C7C=C2C3=C(C=C(C=C3)OCCCCCCCCCCCC)C3=C(C2=C1)C=CC(=C3)OCCCCCCCCCCCC

DOS

IR

Vibrations