Geometry & MOs

Info

ID:

432346

PubChem CID:

135172479

Reduced:

SO8N9C54H67 (1)

Stoich.:

AB8C9D54E67 (1)

Weight, g/mol:

831.359176

ΔHf, kcal/mol:

-201.01

Dipole, Da:

1.82

IP(EA), eV:

 -8.51(-0.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[2-[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]ethoxy]ethoxy]-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)CCOC5=C6COC/C=C/COCC7=CC(=CC=C7)C8=NC(=NC=C8)NC(=C6)C=C5)O

DOS

IR

Vibrations