Geometry & MOs

Info

ID:

297666

PubChem CID:

117625175

Reduced:

O3N7C57H93 (1)

Stoich.:

A3B7C57D93 (1)

Weight, g/mol:

866.712526

ΔHf, kcal/mol:

-135.73

Dipole, Da:

8.76

IP(EA), eV:

 -8.11(-2.09)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2,6-ditert-butyl-4-methylcyclohexyl) 5-[4-[bis(2-ethylhexyl)amino]-2-butan-2-ylphenyl]imino-6-cyano-2-heptan-3-ylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

Drug info:

PubChemData

Smile

CCCCC(CC)CN(CC(CC)CCCC)C1=CC(=C(C=C1)N=C2C(=C(C3=NC(=NN32)C(C)(C)C)C(=O)OC4C(CC(CC4C(C)(C)C)C)C(C)(C)C)C#N)C(=O)N(CCCC)CCCC

DOS

IR

Vibrations