Geometry & MOs

Info

ID:

7558

PubChem CID:

73373

Reduced:

O3N5C48H48 (1)

Stoich.:

A3B5C48D48 (1)

Weight, g/mol:

742.375715

ΔHf, kcal/mol:

193.49

Dipole, Da:

20.03

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 3.720272

Charge, e:

 1

Chem-info

IUPAC name:

2-[3,6-bis(diethylamino)xanthen-10-ium-9-yl]-N-[9-(diethylamino)benzo[a]phenoxazin-5-ylidene]benzamide

Drug info:

PubChemData

Smile

CCN(CC)C1=CC2=C(C=C1)N=C3C4=CC=CC=C4C(=NC(=O)C5=CC=CC=C5C6=C7C=CC(=CC7=[O+]C8=C6C=CC(=C8)N(CC)CC)N(CC)CC)C=C3O2

DOS

IR

Vibrations