Geometry & MOs

Info

ID:

163212

PubChem CID:

57654828

Reduced:

NOH10C12 (8)

Stoich.:

ABC10D12 (8)

Weight, g/mol:

1268.387015

ΔHf, kcal/mol:

416.19

Dipole, Da:

40.38

IP(EA), eV:

 -5.39(-3.21)

Spin(Sz, S2):

 None, None

Charge, e:

 2

Chem-info

IUPAC name:

2-[(E,3E)-3-(3-benzyl-4,6-dichloro-1,3-dimethyl-5-nitroindol-2-ylidene)prop-1-enyl]-3-[[4-[[2-[(E,3E)-3-(3-benzyl-4,6-dichloro-1,3-dimethyl-5-nitroindol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methyl]phenyl]methyl]-1,1-dimethylbenzo[e]indol-3-ium

Drug info:

PubChemData

Smile

CC1(C(=[N+](C2=C1C3=C(C=C2)C=C(C=C3)[N+](=O)[O-])C)/C=C/C=C/4\C(C5=C(N4CC6=CC=C(C=C6)CN\7C8=C(C9=C(C=CC(=C9)[N+](=O)[O-])C=C8)C(/C7=C\C=C\C1=[N+](C2=C(C1(C)CC1=CC=CC=C1)C1=C(C=C2)C=C(C=C1)[N+](=O)[O-])C)(C)CC1=CC=CC=C1)C=CC1=C5C=CC(=C1)[N+](=O)[O-])(C)CC1=CC=CC=C1)CC1=CC=CC=C1

DOS

IR

Vibrations