Geometry & MOs

Info

ID:

395470

PubChem CID:

135025542

Reduced:

N4O4C43H51 (1)

Stoich.:

A4B4C43D51 (1)

Weight, g/mol:

857.383183

ΔHf, kcal/mol:

-47.35

Dipole, Da:

5.07

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.229775

Charge, e:

 1

Chem-info

IUPAC name:

[6-(diethylamino)-9-[2-[4-(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium

Drug info:

PubChemData

Smile

CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)N5CCN(CC5)C(=O)OCC6[C@H]7[C@@H]6CCC#CCC7

DOS

IR

Vibrations