Geometry & MOs

Info

ID:

404005

PubChem CID:

135064236

Reduced:

ON9C47H47 (1)

Stoich.:

AB9C47D47 (1)

Weight, g/mol:

1047.451145

ΔHf, kcal/mol:

149.32

Dipole, Da:

8.55

IP(EA), eV:

 -7.52(-2.05)

Spin(Sz, S2):

 None, None

Charge, e:

 -1

Chem-info

IUPAC name:

zinc;5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-8-(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-nonadecaen-6-yl)-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraene

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC2=C(C=C1)C3=NC4=C5C=C(C=CC5=C(N4)N=C6C7=C(C=CC(=C7)C(C)(C)C)C(=N6)N=C8C9=C(C=CC(=C9)CCC(=O)N)C(=N8)N=C2N3)C(C)(C)C

DOS

IR

Vibrations