Geometry & MOs

Info

ID:

432323

PubChem CID:

135172456

Reduced:

N9O9C52H61 (1)

Stoich.:

A9B9C52D61 (1)

Weight, g/mol:

869.422445

ΔHf, kcal/mol:

-200.48

Dipole, Da:

7.92

IP(EA), eV:

 -8.64(-1.58)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[4-[3-[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]propyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

Drug info:

PubChemData

Smile

C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C=C(C=C3)OCCN4C[C@@H]5C[C@H]4CN5CCOCCN6CCN(CC6)CCOC7=C8COC/C=C/COCC9=CC(=CC=C9)C1=NC(=NC=C1)NC(=C8)C=C7

DOS

IR

Vibrations