Geometry & MOs

Info

ID:

388585

PubChem CID:

134989554

Reduced:

FeO2N10C114H154 (1)

Stoich.:

AB2C10D114E154 (1)

Weight, g/mol:

1385.764192

ΔHf, kcal/mol:

235.38

Dipole, Da:

13.95

IP(EA), eV:

 -8.29(-1.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

magnesium;8,13,25,30,42,47,59,64-octatert-butyl-2,19,36,53,69,71-hexaza-70,72-diazanidaheptadecacyclo[52.14.1.13,18.120,35.137,52.04,17.05,10.011,16.021,34.022,27.028,33.038,51.039,44.045,50.055,68.056,61.062,67]doheptaconta-1,3,5(10),6,8,11(16),12,14,17,19,21(34),22(27),23,25,28(33),29,31,35(71),36,38(51),39(44),40,42,45(50),46,48,52,54(69),55(68),56(61),57,59,62(67),63,65-pentatriacontaene

Drug info:

PubChemData

Smile

CCCCCCCC1=C2C=C3C(=CC2=C(C=C1)CCCCCCC)C4=NC5=NC(=NC6=C7C=C8C(=CC=C(C8=CC7=C([N-]6)N=C9C1=CC2=C(C=CC(=C2C=C1C(=N9)N=C3[N-]4)CCCCCCC)CCCCCCC)CCCCCCC)CCCCCCC)C1=CC2=C(C=CC(=C2C=C15)CCCCCCC)CCCCCCC.CC(C)(C)N=C=O.CC(C)(C)N=C=O.[Fe+2]

DOS

IR

Vibrations