Geometry & MOs

Info

ID:

312905

PubChem CID:

126609645

Reduced:

N4O32C69H88 (1)

Stoich.:

A4B32C69D88 (1)

Weight, g/mol:

2845.21584

ΔHf, kcal/mol:

-1361.72

Dipole, Da:

7.29

IP(EA), eV:

 -10.54(-1.73)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-6-[8-[2-[8-[6-[8-[2-[8-[6-[8-[2-[8-(2,5-dioxopyrrol-1-yl)octyl]-4-hexyl-3-octylcyclohexyl]octyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]octyl]-4-hexyl-3-octylcyclohexyl]octyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]octyl]-4-hexyl-3-octylcyclohexyl]octyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

Drug info:

PubChemData

Smile

C1=CC(=O)N(C1=O)CCOC(=O)CCC(=O)OCCCCCC(=O)OCC(COC(=O)CCCCCOC(=O)CCC(=O)OCCN2C(=O)C=CC2=O)(COC(=O)CCCCCOC(=O)CCC(=O)OCCN3C(=O)C=CC3=O)COC(=O)CCCCCOC(=O)CCC(=O)OCCN4C(=O)C=CC4=O

DOS

IR

Vibrations