Geometry & MOs

Info

ID:	81799
PubChem CID:	49855173
Reduced:	ClOF3N5H19C24 (1)
Stoich.:	ABC3D5E19F24 (1)
Weight, g/mol:	883.20627
ΔH_f, kcal/mol:	-52.45
Dipole, Da:	7.98
IP(EA), eV:	-8.27(-1.29)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

6-[(2Z)-2-[(2E,4E)-5-[3,3-dimethyl-6,8-disulfo-1-(3-sulfopropyl)benzo[g]indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-thiophen-2-ylindol-1-yl]hexanoic acid

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC1=CN(C=N1)C2=C(C=C(C=C2)NC3=CC(=CN4C3=NCC4C5=CC(=C(C(=C5)F)F)F)Cl)OC

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC1=CN(C=N1)C2=C(C=C(C=C2)NC3=CC(=CN4C3=NCC4C5=CC(=C(C(=C5)F)F)F)Cl)OC

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):