Geometry & MOs

Info

ID:

411823

PubChem CID:

135084668

Reduced:

VN2O3C45H74 (1)

Stoich.:

AB2C3D45E74 (1)

Weight, g/mol:

674.57503

ΔHf, kcal/mol:

-207.44

Dipole, Da:

9.55

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.728569

Charge, e:

 0

Chem-info

IUPAC name:

(6Z)-6-[[[(1R)-2-[[2-hydroxy-3,5-bis(3-methylpentan-3-yl)phenyl]methyl-methylamino]cyclohexyl]amino]methylidene]-2,4-bis(3-methylpentan-3-yl)cyclohexa-2,4-dien-1-one

Drug info:

PubChemData

Smile

CCC(C)(CC)C1=CC(=C(C(=C1)C(C)(CC)CC)O)CN(C)C2CCCC[C@H]2N/C=C\3/C=C(C=C(C3=O)C(C)(CC)CC)C(C)(CC)CC.O=[V]

DOS

IR

Vibrations