Geometry & MOs

Info

ID:	219704
PubChem CID:	85164605
Reduced:	O13C27H34 (1)
Stoich.:	A13B27C34 (1)
Weight, g/mol:	566.152495
ΔH_f, kcal/mol:	-535.38
Dipole, Da:	8.03
IP(EA), eV:	-9.96(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

18-(4-nitrophenyl)-16,20-diphenyl-15,18,20-triaza-16-azonia-17-azanidapentacyclo[12.3.3.01,14.02,7.08,13]icosa-2,4,6,8,10,12,15-heptaene-19-thione

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(CC2=C(C(OC(C21)OC3C(C(C(C(O3)CO)O)O)O)OC)C(=O)OC)OC(=O)C=CC4=CC=CC=C4)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(CC2=C(C(OC(C21)OC3C(C(C(C(O3)CO)O)O)O)OC)C(=O)OC)OC(=O)C=CC4=CC=CC=C4)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):