Geometry & MOs

Info

ID:	226767
PubChem CID:	87558189
Reduced:	ZrCl2H43C45 (1)
Stoich.:	AB2C43D45 (1)
Weight, g/mol:	584.344301
ΔH_f, kcal/mol:	84.57
Dipole, Da:	2.1
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 3.829498
Charge, e:	0

Chem-info

IUPAC name:

3-benzhydrylidene-2,7-ditert-butyl-1-(6,7-dimethyl-1H-inden-1-yl)fluorene

Drug info:

PubChemData

Smile

CC1=C(C2=C(C=CC2C3=C(C(=C(C4=CC=CC=C4)C5=CC=CC=C5)C=C6C3=[C-]C7=C6C=CC(=C7)C(C)(C)C)C(C)(C)C)C=C1)C.[Cl-].[Cl-].[Zr+3]

DOS

IR

Vibrations