Geometry & MOs

Info

ID:

408431

PubChem CID:

135081197

Reduced:

BN6O7H55C64 (1)

Stoich.:

AB6C7D55E64 (1)

Weight, g/mol:

1364.276792

ΔHf, kcal/mol:

125.76

Dipole, Da:

3.64

IP(EA), eV:

 -4.98(-3.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

zinc;15,24,33-tris[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-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-nonadecaene-6-carboxylic acid

Drug info:

PubChemData

Smile

[B-]12(N3C4=C(C(=C3N=C5[N+]1=C(C(=C5C6=CC=C(C=C6)OC)C7=CC=C(C=C7)OC)N=C8N2C(=N4)C(=C8C9=CC=C(C=C9)OC)C1=CC=C(C=C1)OC)C1=CC=C(C=C1)OC)C1=CC=C(C=C1)OC)OC1=CC=C(C=C1)C(C)(C)C

DOS

IR

Vibrations