Geometry & MOs

Info

ID:

180142

PubChem CID:

76584284

Reduced:

ClS5N10O15H31C36 (1)

Stoich.:

AB5C10D15E31F36 (1)

Weight, g/mol:

1040.575698

ΔHf, kcal/mol:

-121.01

Dipole, Da:

6.94

IP(EA), eV:

 -8.06(-2.47)

Spin(Sz, S2):

 None, None

Charge, e:

 2

Chem-info

IUPAC name:

2-[3-[3-benzyl-3-[[4-[[3-benzyl-1-methyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1-methylindol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium

Drug info:

PubChemData

Smile

C1=CC(=CC=C1NS(=O)(=O)C2=CC=C(C=C2)N=NC3=CC(=C4C=C(C(=NNC5=CC=C(C=C5)S(=O)(=O)CCOSOOO)C(=O)C4=C3N)SOOO)S(=O)(=O)O)N=NC6=CC(=C(C=C6N)N)Cl

DOS

IR

Vibrations