Geometry & MOs

Info

ID:

47586

PubChem CID:

10534498

Reduced:

O15C32H51 (2)

Stoich.:

A15B32C51 (2)

Weight, g/mol:

1350.879985

ΔHf, kcal/mol:

-1405.91

Dipole, Da:

6.35

IP(EA), eV:

 -9.82(-0.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[2-[4-[15-(3,5-ditert-butylphenyl)-2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-23,24-dihydroporphyrin-5-yl]phenyl]-1,3-dioxan-5-yl]-6-hexylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

Drug info:

PubChemData

Smile

C/C=C(/C)\C(=O)O[C@H]1CC(C[C@@H]2[C@@]13[C@@H](C[C@@]4([C@@]2(CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)C)C)O[C@@H]3O)C)O)(C)C

DOS

IR

Vibrations