Geometry & MOs

Info

ID:

52105

PubChem CID:

12014890

Reduced:

TiN3O5C32H47 (2)

Stoich.:

AB3C5D32E47 (2)

Weight, g/mol:

554.111967

ΔHf, kcal/mol:

-335.99

Dipole, Da:

4.85

IP(EA), eV:

 -7.2(-1.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1,1,1,3,3,3-hexafluoropropane-2,2-diol;(6E)-6-[[[(1R,2R)-2-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;titanium

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

DOS

IR

Vibrations