Geometry & MOs

Info

ID:

432260

PubChem CID:

135172392

Reduced:

SO8N11C61H81 (1)

Stoich.:

AB8C11D61E81 (1)

Weight, g/mol:

898.448994

ΔHf, kcal/mol:

-197.65

Dipole, Da:

9.82

IP(EA), eV:

 -8.51(-0.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[2-[4-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

Drug info:

PubChemData

Smile

CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)COCCN4CCN(CC4)CCCN5CCN(CC5)CCOC6=C7COC/C=C/COCC8=CC(=CC=C8)C9=NC(=NC=C9)NC(=C7)C=C6)O

DOS

IR

Vibrations