Geometry & MOs

Info

ID:	221759
PubChem CID:	85286114
Reduced:	CuN4C38H42 (1)
Stoich.:	AB4C38D42 (1)
Weight, g/mol:	556.356597
ΔH_f, kcal/mol:	269.03
Dipole, Da:	4.29
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 2.524322
Charge, e:	0

Chem-info

IUPAC name:

13,17-diethyl-2,3,6,7,8,12,18-heptamethyl-5-(4-methylphenyl)-21,24-dihydro-5H-porphyrin

Drug info:

PubChemData

Smile

CCC1=C2C=C3C(=C(C(=N3)C=C4C(=C(C(=N4)C(C5(C(=C(C(=CC(=C1C)[N-]2)[N-]5)C)C)C)C6=CC=C(C=C6)C)C)C)C)CC.[Cu+2]

DOS

IR

Vibrations