Geometry & MOs

Info

ID:

388481

PubChem CID:

134989281

Reduced:

S2N4F6H7C18 (2)

Stoich.:

A2B4C6D7E18 (2)

Weight, g/mol:

775.14199

ΔHf, kcal/mol:

-220.06

Dipole, Da:

6.03

IP(EA), eV:

 -8.67(-2.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

copper;2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.05,10.017,26.018,23.030,39.031,36.043,52.046,51]hexapentaconta-1,3,5,7,9,11,13,15,17(26),18,20,22,24,27(55),28,30(39),31,33,35,37,40,42(53),43(52),44,46,48,50-heptacosaene

Drug info:

PubChemData

Smile

C1=CC2=C(C(=C1)SC(F)(F)F)C3=NC4=C5C(=C(N4)N=C6C7=C(C=CC=C7SC(F)(F)F)C(=N6)N=C8C9=C(C(=CC=C9)SC(F)(F)F)C(=N8)N=C2N3)C=CC=C5SC(F)(F)F

DOS

IR

Vibrations