Geometry & MOs

Info

ID:

408381

PubChem CID:

135081147

Reduced:

ZnBr2N8H86C92 (1)

Stoich.:

AB2C8D86E92 (1)

Weight, g/mol:

1464.54782

ΔHf, kcal/mol:

535.72

Dipole, Da:

8.88

IP(EA), eV:

 -8.02(-2.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

15,16-dibromo-6,7,24,25,33,34-hexakis(4-tert-butylphenyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC=C(C=C1)C2=CC3=C(C=C2C4=CC=C(C=C4)C(C)(C)C)C5=NC3=NC6=C7C=C(C(=CC7=C([N-]6)N=C8C9=CC(=C(C=C9C(=N8)N=C1C2=CC(=C(C=C2C(=N5)[N-]1)C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(C=C1)C(C)(C)C)Br)Br)C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(C=C1)C(C)(C)C.[Zn+2]

DOS

IR

Vibrations