Geometry & MOs

Info

ID:

181712

PubChem CID:

76782000

Reduced:

SZnN6O8C42H49 (1)

Stoich.:

ABC6D8E42F49 (1)

Weight, g/mol:

1326.396905

ΔHf, kcal/mol:

-118.6

Dipole, Da:

3.59

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.360409

Charge, e:

 -1

Chem-info

IUPAC name:

[5-[[5-[2-(3-carboxy-5-formyloxyphenyl)sulfanylpropanoylamino]-3-phenyl-4-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-ylidene]methyl]-2-[2-[2,3-di(prop-2-enoyloxy)propylamino]propanoylamino]-4-phenylpyrrol-3-ylidene]-(2,4,6-trimethylcyclohexyl)oxymethanolate;methanesulfonic acid;zinc

Drug info:

PubChemData

Smile

CC1CC(C(C(C1)C)C(C2=C(NC(=C2C3=CC=CC=C3)C=C4C(=C(C(=N4)N5CCCC5=O)[N+]#[C-])C6=CC=CC=C6)N=C(C(C)NS(=O)(=O)C)[O-])OO)C.CC(=O)O.[Zn]

DOS

IR

Vibrations