Geometry & MOs

Info

ID:

52101

PubChem CID:

12014886

Reduced:

NOC18H27 (2)

Stoich.:

ABC18D27 (2)

Weight, g/mol:

1180.443981

ΔHf, kcal/mol:

-107.65

Dipole, Da:

6.95

IP(EA), eV:

 -8.11(-0.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6Z)-2-tert-butyl-6-[[[(1R,2R)-2-[[(E)-(5-tert-butyl-3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]-4-nitrocyclohexa-2,4-dien-1-one;(6E)-2-tert-butyl-6-[[[(1R,2R)-2-[[(E)-(5-tert-butyl-3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]-4-nitrocyclohexa-2,4-dien-1-one;titanium;dihydrate

Drug info:

PubChemData

Smile

CC(C)(C)C1=C/C(=C\N[C@@H]2CCCC[C@H]2N/C=C\3/C=C(C=C(C3=O)C(C)(C)C)C(C)(C)C)/C(=O)C(=C1)C(C)(C)C

DOS

IR

Vibrations