Geometry & MOs

Info

ID:

379764

PubChem CID:

134464821

Reduced:

BrFO3N6C50H50 (1)

Stoich.:

ABC3D6E50F50 (1)

Weight, g/mol:

338.123069

ΔHf, kcal/mol:

-9.85

Dipole, Da:

6.38

IP(EA), eV:

 -8.35(-0.49)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[4-(diaminomethylidene)-2-[(3,5-difluorophenyl)methyl]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-one

Drug info:

PubChemData

Smile

CC(=O)N(CCOC)C1=C(C=CC(=C1)N2CCN(CC2)C)C(=O)N=C(C3=C(C=C(C(=C3)CC4=CC(=CC=C4)F)Br)NC(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)N

DOS

IR

Vibrations