Geometry & MOs

Info

ID:

193569

PubChem CID:

78407976

Reduced:

PRuF3N5H80C86 (1)

Stoich.:

ABC3D5E80F86 (1)

Weight, g/mol:

349.165108

ΔHf, kcal/mol:

362.05

Dipole, Da:

9.49

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 5.290771

Charge, e:

 0

Chem-info

IUPAC name:

3-benzyl-10-phenyl-1,3,4,5,8,11,12-heptazatricyclo[7.3.0.02,6]dodec-2(6)-en-7-one

Drug info:

PubChemData

Smile

CC#N.C1CC2CC1C3=CC4=C(C5CCC4C5)C(=C23)C6=C7C=CC(=C(C8=CC=C([N-]8)C(=C9C=CC(=N9)C(=C1C=CC6=N1)C1=C2C3CCC(C3)C2=CC2=C1C1CCC2C1)C1=C2C3CCC(C3)C2=CC2=C1C1CCC2C1)C1=C2C3CCC(C3)C2=CC2=C1C1CCC2C1)[N-]7.F[PH+](F)F.[Ru+2]

DOS

IR

Vibrations