Geometry & MOs

Info

ID:	340630
PubChem CID:	127262641
Reduced:	SN4O5C27H38 (1)
Stoich.:	AB4C5D27E38 (1)
Weight, g/mol:	678.306625
ΔH_f, kcal/mol:	-212.53
Dipole, Da:	7.27
IP(EA), eV:	-9.2(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

aluminum;(6Z)-2,4-ditert-butyl-6-[[[(1R,2R)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;trichloride

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

CC1=C(SC=N1)C2=CC=C(C=C2)CN3C[C@@H](C[C@H]3C(=O)NC(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)O

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

CC1=C(SC=N1)C2=CC=C(C=C2)CN3C[C@@H](C[C@H]3C(=O)NC(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):