Geometry & MOs

Info

ID:

47543

PubChem CID:

10534052

Reduced:

NO2C16H17 (4)

Stoich.:

AB2C16D17 (4)

Weight, g/mol:

1021.594715

ΔHf, kcal/mol:

-135.37

Dipole, Da:

5.59

IP(EA), eV:

 -8.99(-0.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 2-[4-[2-[4-[bis(2-ethoxy-2-oxoethyl)amino]-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxoethoxy]anilino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

Drug info:

PubChemData

Smile

CCOCCOC1=C2CC3=CC(=CC(=C3OCCOCC)CC4=C(C(=CC(=C4)C5=CC=NC=C5)CC6=C(C(=CC(=C6)C7=CC=NC=C7)CC1=CC(=C2)C8=CC=NC=C8)OCCOCC)OCCOCC)C9=CC=NC=C9

DOS

IR

Vibrations