Geometry & MOs

Info

ID:	392194
PubChem CID:	135013607
Reduced:	O5C19H30 (1)
Stoich.:	A5B19C30 (1)
Weight, g/mol:	698.27941
ΔH_f, kcal/mol:	-233.6
Dipole, Da:	3.25
IP(EA), eV:	-9.64(0.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

13-[4-[[4-(2,6-dipyridin-2-ylpyridin-4-yl)phenyl]methoxy]phenyl]-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene

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(OC[C@@H](O1)[C@H]([C@@H]([C@@H](C2=CC=CC=C2)OC)O)OC(C)(C)C)C

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(OC[C@@H](O1)[C@H]([C@@H]([C@@H](C2=CC=CC=C2)OC)O)OC(C)(C)C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):