Geometry & MOs

Info

ID:

408199

PubChem CID:

135080960

Reduced:

ZnN8O8S8H64C88 (1)

Stoich.:

AB8C8D8E64F88 (1)

Weight, g/mol:

1257.225677

ΔHf, kcal/mol:

381.38

Dipole, Da:

7.37

IP(EA), eV:

 -8.28(-1.68)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5,6,7,8,14,15,16,17,23,24,25,26-dodecafluoro-1-[3-(40-methyl-40-azaheptadecacyclo[27.13.1.02,28.05,27.06,25.09,24.010,22.013,21.014,19.017,37.018,35.020,33.023,32.026,31.030,34.036,43.038,42]tritetraconta-3,5(27),7,9,11,13,15,19,21,23,26(31),28,32,34,36(43)-pentadecaen-39-yl)phenoxy]-11,20,29,30,31-pentaza-2-azonia-1-boranuidanonacyclo[17.10.1.13,28.02,10.04,9.012,30.013,18.021,29.022,27]hentriaconta-2(10),3(31),4(9),5,7,11,13(18),14,16,19,21,23,25,27-tetradecaene

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)SC2=C3C(=C(C=C2)SC4=CC=C(C=C4)OC)C5=NC6=NC(=NC7=C8C(=CC=C(C8=C([N-]7)N=C9C1=C(C=CC(=C1C(=N9)N=C3[N-]5)SC1=CC=C(C=C1)OC)SC1=CC=C(C=C1)OC)SC1=CC=C(C=C1)OC)SC1=CC=C(C=C1)OC)C1=C(C=CC(=C16)SC1=CC=C(C=C1)OC)SC1=CC=C(C=C1)OC.[Zn+2]

DOS

IR

Vibrations