Geometry & MOs

Info

ID:

411982

PubChem CID:

135084838

Reduced:

AlN8C48H48 (1)

Stoich.:

AB8C48D48 (1)

Weight, g/mol:

258.234751

ΔHf, kcal/mol:

382.21

Dipole, Da:

11.96

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 3.468629

Charge, e:

 0

Chem-info

IUPAC name:

2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2,3,3a,7a-tetrahydro-1H-indene

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC2=C(C=C1)C3=NC4=C5C=C(C=CC5=C6N4[Al+]N7C(=NC2=N3)C8=C(C7=NC9=NC(=N6)C1=C9C=CC(=C1)C(C)(C)C)C=C(C=C8)C(C)(C)C)C(C)(C)C

DOS

IR

Vibrations