Geometry & MOs

Info

ID:

410239

PubChem CID:

135083030

Reduced:

N2O3C27H28 (2)

Stoich.:

A2B3C27D28 (2)

Weight, g/mol:

582.324629

ΔHf, kcal/mol:

-84.8

Dipole, Da:

1.82

IP(EA), eV:

 -8.56(-1.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6Z)-6-[[[(1R,2R)-2-[[(Z)-(6-oxo-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4(16),7(15),10(14),11-pentaenylidene)methyl]amino]cyclohexyl]amino]methylidene]tricyclo[8.2.2.24,7]hexadeca-1(13),4(16),7(15),10(14),11-pentaen-5-one

Drug info:

PubChemData

Smile

CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=C4C=C(C=CC4=NC=C3)OC)OC5=C6C(=C(C=C5)O[C@H]([C@H]7C[C@@H]8CCN7C[C@H]8CC)C9=C1C=C(C=CC1=NC=C9)OC)C(=O)C1=CC=CC=C1C6=O

DOS

IR

Vibrations