Geometry & MOs

Info

ID:

393358

PubChem CID:

135020285

Reduced:

N3O5C27H31 (1)

Stoich.:

A3B5C27D31 (1)

Weight, g/mol:

532.400194

ΔHf, kcal/mol:

-93.49

Dipole, Da:

7.3

IP(EA), eV:

 -9.8(-0.71)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4',7-ditert-butyl-9a-(1-cyclohexyltetrazol-5-yl)spiro[4,5a,6,7,8,9-hexahydro-1H-1,4-benzodiazepine-5,1'-cyclohexane]-2,3-dicarbonitrile

Drug info:

PubChemData

Smile

C[C@H]1CC(=O)[C@H]([C@@H]([C@@H]1O[C@@H](C2=CC=CC=C2)C(=O)C3=CC=CC=C3)CC(=O)CCOC)CN=[N+]=[N-]

DOS

IR

Vibrations