Geometry & MOs

Info

ID:

163215

PubChem CID:

57654851

Reduced:

Cl2O2N3C31H31 (2)

Stoich.:

A2B2C3D31E31 (2)

Weight, g/mol:

1272.39105

ΔHf, kcal/mol:

130.84

Dipole, Da:

19.05

IP(EA), eV:

 -5.98(-2.94)

Spin(Sz, S2):

 None, None

Charge, e:

 2

Chem-info

IUPAC name:

1,5-bis[2-[(E,3E)-3-(6'-bromo-1'-but-1-ynyl-5'-nitrospiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]pentan-3-one

Drug info:

PubChemData

Smile

CC1(C(=[N+](C2=C1C=C(C=C2)[N+](=O)[O-])CC3=CC=C(C=C3)C[N+]4=C(C(C5=C4C=CC(=C5)[N+](=O)[O-])(C)C)/C=C/C=C\6/N(C7=C(C68CCCCC8)C(=CC(=C7)Cl)Cl)C)/C=C/C=C\9/N(C1=C(C92CCCCC2)C(=CC(=C1)Cl)Cl)C)C

DOS

IR

Vibrations