Geometry & MOs

Info

ID:	297665
PubChem CID:	117625172
Reduced:	PSN7O7C21H32 (1)
Stoich.:	ABC7D7E21F32 (1)
Weight, g/mol:	923.73399
ΔH_f, kcal/mol:	-317.64
Dipole, Da:	3.23
IP(EA), eV:	-9.07(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2,6-ditert-butyl-4-methylcyclohexyl) 5-[4-[bis(2-ethylhexyl)amino]-2-(dibutylcarbamoyl)phenyl]imino-2-tert-butyl-6-cyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C1[C@H]2[C@@H]([C@@H](S1)CCCCCOP(=O)(CCC3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)NC(=O)N2

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C1[C@H]2[C@@H]([C@@H](S1)CCCCCOP(=O)(CCC3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)NC(=O)N2

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):