Geometry & MOs

Info

ID:

408150

PubChem CID:

135080910

Reduced:

ClInN8S8C80H112 (1)

Stoich.:

ABC8D8E80F112 (1)

Weight, g/mol:

2330.559229

ΔHf, kcal/mol:

257.59

Dipole, Da:

13.99

IP(EA), eV:

 -7.18(-2.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

magnesium;5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis(cyclohexyloxymethyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

Drug info:

PubChemData

Smile

CCCCCCSC1=C2C(=C(C=C1)SCCCCCC)C3=NC2=NC4=C5C(=CC=C(C5=C6N4[In](N7C(=N3)C8=C(C=CC(=C8C7=NC9=NC(=N6)C1=C(C=CC(=C19)SCCCCCC)SCCCCCC)SCCCCCC)SCCCCCC)Cl)SCCCCCC)SCCCCCC

DOS

IR

Vibrations