Geometry & MOs

Info

ID:

45199

PubChem CID:

10509182

Reduced:

PSN6O6C37H46 (1)

Stoich.:

ABC6D6E37F46 (1)

Weight, g/mol:

740.258595

ΔHf, kcal/mol:

-45.51

Dipole, Da:

4.74

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.966892

Charge, e:

 0

Chem-info

IUPAC name:

9-[4-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

Drug info:

PubChemData

Smile

CC[NH+](CC)CC.COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)OC[C@@H]4[C@H](C[C@@H](O4)N5C=NC6=C(N=CN=C65)N)O[P+](=O)[S-]

DOS

IR

Vibrations