Geometry & MOs

Info

ID:

412134

PubChem CID:

135085008

Reduced:

Ti2N4O10C73H102 (1)

Stoich.:

A2B4C10D73E102 (1)

Weight, g/mol:

1158.738466

ΔHf, kcal/mol:

-377.54

Dipole, Da:

3.58

IP(EA), eV:

 -7.9(-3.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

bis[(3Z)-5-tert-butyl-3-[[[(1R,2R)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]-4-oxocyclohexa-1,5-dien-1-yl] (1S,2R,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

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)OC(=O)[C@@H]4[C@@H]([C@@H]5C=C[C@H]4C5)C(=O)OC6=C/C(=C/N[C@H]7[C@@H](CCCC7)N/C=C/8\C(=O)C(=CC(=C8)C(C)(C)C)C(C)(C)C)/C(=O)C(=C6)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