Geometry & MOs

Info

ID:

377534

PubChem CID:

134223591

Reduced:

O2N6C35H48 (1)

Stoich.:

A2B6C35D48 (1)

Weight, g/mol:

456.194543

ΔHf, kcal/mol:

4.16

Dipole, Da:

2.51

IP(EA), eV:

 -8.16(-0.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(7Z,9Z)-2-[(1E,3Z)-5-cyclohepta-1,4,6-trien-1-yl-2-prop-2-enylpenta-1,3-dienyl]-3-ethenyl-9-methyl-6-methylidene-4,11-dihydrothiopyrano[3,2-b]thionine

Drug info:

PubChemData

Smile

CNC(=O)N\1C=C/C(=C/CCC2=CC(=NC=C2)NC(=C)C3=CC=C(C=C3)C4CCN(CC4)CCN)/C1=C\CCCCOC

DOS

IR

Vibrations