Geometry & MOs

Info

ID:	380292
PubChem CID:	134970701
Reduced:	N2O2C22H25 (1)
Stoich.:	A2B2C22D25 (1)
Weight, g/mol:	350.199428
ΔH_f, kcal/mol:	-4.77
Dipole, Da:	5.08
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.878773
Charge, e:	0

Chem-info

IUPAC name:

5-[cyclopenta-2,4-dien-1-yl-(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-4-ethyl-3-methyl-1H-pyrrole-2-carbaldehyde

Drug info:

PubChemData

Smile

CCC1=C(NC(=C1C)C=O)C(C2=C[CH-]C=C2)C3=C(C(=C(N3)C=O)C)CC

DOS

IR

Vibrations