Geometry & MOs

Info

ID:

180107

PubChem CID:

76578965

Reduced:

IrN3C16H16 (1)

Stoich.:

AB3C16D16 (1)

Weight, g/mol:

574.270382

ΔHf, kcal/mol:

312.12

Dipole, Da:

18.99

IP(EA), eV:

 -9.22(-4.71)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-benzyl-8-[[3-(dimethylamino)-4-fluorophenyl]methyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

Drug info:

PubChemData

Smile

CC(=CC(=[N-])C)[NH-].C1=CC=C([C-]=C1)C2=CC=CC=N2.[Ir+3]

DOS

IR

Vibrations