Geometry & MOs

Info

ID:

408048

PubChem CID:

135080803

Reduced:

CoN16C32H48 (1)

Stoich.:

AB16C32D48 (1)

Weight, g/mol:

806.297517

ΔHf, kcal/mol:

208.28

Dipole, Da:

31.48

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.103808

Charge, e:

 0

Chem-info

IUPAC name:

22-chloro-4-N,4-N,5-N,5-N,9-N,9-N,10-N,10-N,14-N,14-N,15-N,15-N,19-N,19-N,20-N,20-N-hexadecamethyl-2,7,12,17,21,23,24,25-octaza-22-indahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene-4,5,9,10,14,15,19,20-octamine

Drug info:

PubChemData

Smile

CN(C)C1=C(C2=NC3=NC(=NC4=C(C(=C([N-]4)N=C5C(=C(C(=N5)N=C1[N-]2)N(C)C)N(C)C)N(C)C)N(C)C)C(=C3N(C)C)N(C)C)N(C)C.[Co+2]

DOS

IR

Vibrations