Geometry & MOs

Info

ID:

181714

PubChem CID:

76782002

Reduced:

SN5O14C64H73 (1)

Stoich.:

AB5C14D64E73 (1)

Weight, g/mol:

1015.306767

ΔHf, kcal/mol:

-474.93

Dipole, Da:

7.02

IP(EA), eV:

 -8.49(-1.45)

Spin(Sz, S2):

 None, None

Charge, e:

 -1

Chem-info

IUPAC name:

[5-[[5-[2-[bis(formyloxymethyl)amino]propanoylamino]-4-ethoxycarbonyl-3-phenylpyrrol-2-ylidene]methyl]-2-[2-[bis[2-(2-methylprop-2-enoyloxy)ethyl]amino]propanoylamino]-4-phenylpyrrol-3-ylidene]-ethoxymethanolate;zinc

Drug info:

PubChemData

Smile

CC1CC(C(C(C1)C)OC(=O)C2=C(C(=CC3=C(C(=C(N3)NC(=O)C(C)SC4=CC(=CC(=C4)OC=O)C(=O)O)C(=O)OC5C(CC(CC5C)C)C)C6=CC=CC=C6)N=C2NC(=O)C(C)NCC(COC(=O)C=C)OC(=O)C=C)C7=CC=CC=C7)C

DOS

IR

Vibrations