Geometry & MOs

Info

ID:

52100

PubChem CID:

12014885

Reduced:

TiN2O3C36H56 (2)

Stoich.:

AB2C3D36E56 (2)

Weight, g/mol:

546.418529

ΔHf, kcal/mol:

-18.8

Dipole, Da:

13.72

IP(EA), eV:

 -6.88(-2.09)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6Z)-2,4-ditert-butyl-6-[[[(1R,2R)-2-[[(E)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one

Drug info:

PubChemData

Smile

CC(C1=C/C(=C\N[C@H]2[C@@H](CCCC2)N/C=C\3/C(=O)C(=CC(=C3)C(C)(C)C)C(C)(C)C)/C(=O)C(=C1)C(C)(C)C)(C)C.CC(C1=C/C(=C\N[C@H]2[C@@H](CCCC2)N/C=C/3\C(=O)C(=CC(=C3)C(C)(C)C)C(C)(C)C)/C(=O)C(=C1)C(C)(C)C)(C)C.O.O.[Ti].[Ti]

DOS

IR

Vibrations