Geometry & MOs

Info

ID:	397700
PubChem CID:	135030591
Reduced:	NOH21C22 (2)
Stoich.:	ABC21D22 (2)
Weight, g/mol:	664.31235
ΔH_f, kcal/mol:	260.5
Dipole, Da:	9.57
IP(EA), eV:	-7.38(-0.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4R,15R)-3,16-dibenzyl-4,15-diphenyl-6,13-dioxa-23-thia-3,16-diazatricyclo[16.3.1.18,11]tricosa-1(22),8,10,18,20-pentaene

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

C1C#CC#CCOC[C@H](N(CC2=CC=CC(=C2)CN([C@@H](CO1)C3=CC=CC=C3)CC4=CC=CC=C4)CC5=CC=CC=C5)C6=CC=CC=C6

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

C1C#CC#CCOC[C@H](N(CC2=CC=CC(=C2)CN([C@@H](CO1)C3=CC=CC=C3)CC4=CC=CC=C4)CC5=CC=CC=C5)C6=CC=CC=C6

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):