Geometry & MOs

Info

ID:

222160

PubChem CID:

85294827

Reduced:

N3O32C60H89 (1)

Stoich.:

A3B32C60D89 (1)

Weight, g/mol:

1365.589008

ΔHf, kcal/mol:

-1318.82

Dipole, Da:

5.51

IP(EA), eV:

 -9.69(-0.43)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[[5-[[2-[[5-cyano-4,5-dimethyl-4-[6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]-3H-pyrrol-2-yl]methylidene]-4-methyl-4-[(2-methylpropan-2-yl)oxymethyl]-3H-pyrrol-5-yl]methylidene]-4-methyl-4-[6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]-3H-pyrrol-2-yl]methylidene]-4-methyl-4-[(2-methylpropan-2-yl)oxymethyl]-3H-pyrrol-2-olate;nickel(2+);perchlorate

Drug info:

PubChemData

Smile

COCC1C(C(C(C(O1)CCNC(=O)C(CNC(=O)OCC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)OC)O)OC4C(C(C(C(O4)C(=O)O)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)OC)OC)OC)OC)OC)O)O)OC)OC

DOS

IR

Vibrations