Geometry & MOs

Info

ID:

215280

PubChem CID:

85084470

Reduced:

ZnO2N9H39C44 (1)

Stoich.:

AB2C9D39E44 (1)

Weight, g/mol:

790.594704

ΔHf, kcal/mol:

306.45

Dipole, Da:

8.04

IP(EA), eV:

 -9.37(-2.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[5-[2-[7a-methyl-1-(6-methyl-6-trimethylsilyloxyheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorobutyl)-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC2=C(C=C1)C3=NC4=C5C=C(C=CC5=C([N-]4)N=C6C7=C(C=CC(=C7)C(C)(C)C)C(=N6)N=C8C9=C(C=CC(=C9)[N+](=O)[O-])C(=N8)N=C2[N-]3)C(C)(C)C.[Zn+2]

DOS

IR

Vibrations