Geometry & MOs

Info

ID:	220067
PubChem CID:	85165204
Reduced:	N4O6C37H48 (1)
Stoich.:	A4B6C37D48 (1)
Weight, g/mol:	643.207139
ΔH_f, kcal/mol:	-234.61
Dipole, Da:	1.33
IP(EA), eV:	-8.96(-0.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[[5-[[5-[1-(5-cyano-4,4,5-trimethyl-3H-pyrrol-2-yl)ethylidene]-4,4-dimethyl-3H-pyrrol-2-yl]methylidene]-4,4-dimethyl-3H-pyrrol-2-yl]methylidene]-4,4-dimethyl-3H-pyrrol-2-olate;nickel(2+);perchlorate

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

CC(C(=O)N1CCN(CC1CC2=CC=CC=C2)C(CC3=CC=CC=C3)CO)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)OC(C)(C)C

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

CC(C(=O)N1CCN(CC1CC2=CC=CC=C2)C(CC3=CC=CC=C3)CO)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)OC(C)(C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):