Geometry & MOs

Info

ID:

162894

PubChem CID:

57578294

Reduced:

N2C43H51 (1)

Stoich.:

A2B43C51 (1)

Weight, g/mol:

615.25862

ΔHf, kcal/mol:

69.64

Dipole, Da:

1.16

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.098289

Charge, e:

 1

Chem-info

IUPAC name:

(2Z)-2-[(2E)-2-[2-bromo-3-[(E)-2-(5-methoxy-1,3,3,6-tetramethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-1,3,3,6-tetramethylindole

Drug info:

PubChemData

Smile

CCCCN1C(C(C2=C1C=CC3=CC=CC=C32)(C)C)CC=CC=CC=CC4=[N+](C5=C(C4(C)C)C6=CC=CC=C6C=C5)CCCC

DOS

IR

Vibrations