Geometry & MOs

Info

ID:	15132
PubChem CID:	430489
Reduced:	Cl2O2F3N3H24C28 (1)
Stoich.:	A2B2C3D3E24F28 (1)
Weight, g/mol:	561.119767
ΔH_f, kcal/mol:	-131.3
Dipole, Da:	8.97
IP(EA), eV:	-8.91(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5,10-bis[(4-chlorophenyl)methyl]-16-(trifluoromethyl)-3,12-dioxa-5,10,15-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1,8(13),14,17-tetraene

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

C1C2C3=C(C4=NC(C=CC4=C2OCN1CC5=CC=C(C=C5)Cl)C(F)(F)F)OCN(C3)CC6=CC=C(C=C6)Cl

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

C1C2C3=C(C4=NC(C=CC4=C2OCN1CC5=CC=C(C=C5)Cl)C(F)(F)F)OCN(C3)CC6=CC=C(C=C6)Cl

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):