Geometry & MOs

Info

ID:

181713

PubChem CID:

76782001

Reduced:

ZnS2N5O17C65H76 (1)

Stoich.:

AB2C5D17E65F76 (1)

Weight, g/mol:

1167.487473

ΔHf, kcal/mol:

-463.98

Dipole, Da:

7.73

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 3.279416

Charge, e:

 0

Chem-info

IUPAC name:

3-[1-[[5-[[5-[2-[2,3-di(prop-2-enoyloxy)propylamino]propanoylamino]-3-phenyl-4-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-ylidene]methyl]-4-phenyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonyl-1H-pyrrol-2-yl]amino]-1-oxopropan-2-yl]sulfanyl-5-formyloxybenzoic acid

Drug info:

PubChemData

Smile

CC1CC(C(C(C1)C)OC(=O)C2=C(C(=CC3=C(C(=C([O-])OC4C(CC(CC4C)C)C)C(=N3)NC(=O)C(C)NCC(COC(=O)C=C)OC(=O)C=C)C5=CC=CC=C5)N=C2NC(=O)C(C)SC6=CC(=CC(=C6)OC=O)C(=O)O)C7=CC=CC=C7)C.CS(=O)(=O)O.[Zn]

DOS

IR

Vibrations