Geometry & MOs

Info

ID:	326743
PubChem CID:	126688118
Reduced:	O2N3C30H39 (1)
Stoich.:	A2B3C30D39 (1)
Weight, g/mol:	1050.502398
ΔH_f, kcal/mol:	-56.52
Dipole, Da:	2.96
IP(EA), eV:	-8.33(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[8,8-bis(3,7-dimethyloctyl)-11-[3-[4-(trifluoromethyl)phenyl]pentan-3-yl]-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-4-[3-[4-(trifluoromethyl)phenyl]hexan-3-yl]-2,1,3-benzothiadiazole

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

CC(C)N(CCCCCCC(=O)OC(C)(C)C)C1=CN=C(C(=N1)C2=CC=CC=C2)C3=CC=CC=C3

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

CC(C)N(CCCCCCC(=O)OC(C)(C)C)C1=CN=C(C(=N1)C2=CC=CC=C2)C3=CC=CC=C3

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):