Geometry & MOs

Info

ID:

388493

PubChem CID:

134989327

Reduced:

N6C32H45 (2)

Stoich.:

A6B32C45 (2)

Weight, g/mol:

895.944258

ΔHf, kcal/mol:

372.04

Dipole, Da:

17.35

IP(EA), eV:

 -2.65(-1.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

zinc;(15,25,34-triphosphono-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl)phosphonic acid

Drug info:

PubChemData

Smile

CC[N+](C)(CC)CCCC1=CC2=C(C=C1)C3=NC4=C5C=CC(=CC5=C(N4)N=C6C7=C(C=C(C=C7)CCC[N+](C)(CC)CC)C(=N6)N=C8C9=C(C=CC(=C9)CCC[N+](C)(CC)CC)C(=N8)N=C2N3)CCC[N+](C)(CC)CC

DOS

IR

Vibrations