Geometry & MOs

Info

ID:

222161

PubChem CID:

85294828

Reduced:

ClNiN5O13C75H94 (1)

Stoich.:

ABC5D13E75F94 (1)

Weight, g/mol:

1209.71298

ΔHf, kcal/mol:

-90.07

Dipole, Da:

5.73

IP(EA), eV:

 -7.56(-4.51)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4,5-dimethyl-4-[6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]-2-[[4-methyl-5-[[3-methyl-3-[6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]-5-[[4-methyl-4-[(2-methylpropan-2-yl)oxymethyl]-2-oxo-3H-pyrrol-5-yl]methylidene]pyrrolidin-2-ylidene]methyl]-4-[(2-methylpropan-2-yl)oxymethyl]-3H-pyrrol-2-ylidene]methyl]-3H-pyrrole-5-carbonitrile

Drug info:

PubChemData

Smile

CC1C(CC(C(O1)C2(CC(=NC2=CC3=NC(=CC4=NC(C(C4)(C)C5C(CC(C(O5)C)OCC6=CC=CC=C6)OCC7=CC=CC=C7)(C)C#N)CC3(C)COC(C)(C)C)C=C8C(CC(=N8)[O-])(C)COC(C)(C)C)C)OCC9=CC=CC=C9)OCC1=CC=CC=C1.[O-]Cl(=O)(=O)=O.[Ni+2]

DOS

IR

Vibrations