Geometry & MOs

Info

ID:

404472

PubChem CID:

135066435

Reduced:

F4N4S4O36C72H77 (2)

Stoich.:

A4B4C4D36E72F77 (2)

Weight, g/mol:

1954.252928

ΔHf, kcal/mol:

-3106.78

Dipole, Da:

2.74

IP(EA), eV:

 -8.55(-2.85)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

zinc;5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis(2,2-dimethylpropoxy)-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

Drug info:

PubChemData

Smile

CC(=O)OCC1[C@@H](C(C([C@H](O1)SC2=C(C3=C(C(=C2S[C@@H]4C(C([C@H](C(O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)F)C5=NC6=NC(=NC7=C8C(=C(N7)N=C9C1=C(C(=C(C(=C1F)S[C@@H]1C(C([C@H](C(O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)S[C@@H]1C(C([C@H](C(O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)F)C(=N9)N=C3N5)C(=C(C(=C8F)S[C@@H]1C(C([C@H](C(O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)S[C@@H]1C(C([C@H](C(O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)F)C1=C6C(=C(C(=C1F)S[C@@H]1C(C([C@H](C(O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)S[C@@H]1C(C([C@H](C(O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)F)F)OC(=O)C)OC(=O)C)OC(=O)C

DOS

IR

Vibrations