Geometry & MOs

Info

ID:

404465

PubChem CID:

135066424

Reduced:

CuCl8N8S8C64H72 (1)

Stoich.:

AB8C8D8E64F72 (1)

Weight, g/mol:

1494.125135

ΔHf, kcal/mol:

326.12

Dipole, Da:

8.16

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.173524

Charge, e:

 0

Chem-info

IUPAC name:

6,7,15,16,24,25,33,34-octakis(butylsulfanyl)-5,8,14,17,23,26,32,35-octachloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-nonadecaene

Drug info:

PubChemData

Smile

CCCCSC1=C(C2=C(C(=C1SCCCC)Cl)C3=NC4=NC(=NC5=C6C(=C([N-]5)N=C7C8=C(C(=C(C(=C8Cl)SCCCC)SCCCC)Cl)C(=N7)N=C2[N-]3)C(=C(C(=C6Cl)SCCCC)SCCCC)Cl)C9=C4C(=C(C(=C9Cl)SCCCC)SCCCC)Cl)Cl.[Cu+2]

DOS

IR

Vibrations