Geometry & MOs

Info

ID:

404000

PubChem CID:

135064223

Reduced:

BrFNO3C10H11 (1)

Stoich.:

ABCD3E10F11 (1)

Weight, g/mol:

898.20855

ΔHf, kcal/mol:

-151.34

Dipole, Da:

0.69

IP(EA), eV:

-10.09(-0.9)

Spin(Sz, S2):

None, None

Charge, e:

0

Chem-info

IUPAC name:

zinc;6-(4-bromophenyl)-15,24,33-tritert-butyl-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene

Drug info:

PubChemData

Smile

CCOC(=O)[C@@H]([C@H](C1=NC=C(C=C1)Br)O)F

DOS

IR

Vibrations