Geometry & MOs

Info

ID:

163220

PubChem CID:

57654904

Reduced:

OBr2Se2N4H54C64 (1)

Stoich.:

AB2C2D4E54F64 (1)

Weight, g/mol:

708.22257

ΔHf, kcal/mol:

297.68

Dipole, Da:

24.45

IP(EA), eV:

 -5.94(-2.78)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

2'-[(E,3Z)-3-(1-benzyl-3-methyl-1-phenylbenzo[e]indol-2-ylidene)prop-1-enyl]-6'-bromo-1'-methyl-5'-nitrospiro[cyclohexane-1,3'-indol-1-ium]

Drug info:

PubChemData

Smile

CC\1(C2=C(N(/C1=C/C=C/C3=[N+](C4=CC=CC=C4[Se]3)COC[N+]5=C([Se]C6=CC=CC=C56)/C=C/C=C\7/N(C8=C(C7(CC9=CC=CC=C9)C)C1=C(C=C8)C=CC(=C1)Br)C)C)C=CC1=C2C=C(C=C1)Br)CC1=CC=CC=C1

DOS

IR

Vibrations