Geometry & MOs

Info

ID:

84431

PubChem CID:

49866420

Reduced:

FeN4O4H38C40 (1)

Stoich.:

AB4C4D38E40 (1)

Weight, g/mol:

1180.492424

ΔHf, kcal/mol:

171.5

Dipole, Da:

9.5

IP(EA), eV:

 -8.27(-1.39)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(22R,51R)-22,51-diamino-5,11,17,28,34,40,46,57-octamethyl-2,5,8,11,14,17,20,25,28,31,34,37,40,43,46,49,54,57,60,61,64,65-docosazanonacyclo[54.2.1.14,7.110,13.116,19.127,30.133,36.139,42.145,48]hexahexaconta-1(58),4(66),6,10(65),12,16(64),18,27(63),29,33(62),35,39(61),41,45(60),47,56(59)-hexadecaene-3,9,15,21,26,32,38,44,50,55-decone

Drug info:

PubChemData

Smile

C[C@H]1[C@@H](C2=NC1=C(C3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=C2)[N-]5)C)CCC(=O)O)CCC(=O)O)C)C)C=C)C6=CC=CC=C6)C=C.[Fe+4]

DOS

IR

Vibrations