Geometry & MOs

Info

ID:

441737

PubChem CID:

135242774

Reduced:

NSH35C39 (1)

Stoich.:

ABC35D39 (1)

Weight, g/mol:

892.388492

ΔHf, kcal/mol:

129.62

Dipole, Da:

3.23

IP(EA), eV:

 -8.04(-0.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

15-octyl-23-[2-(15-octyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaen-23-yl)ethynyl]-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene

Drug info:

PubChemData

Smile

CCCCCCCCC1=CC=C(C=C1)C#CC2=CC3=C(C=C2)C4=C(N3C)C5=C(C=C4)C6=C(C=C5)C7=CC=CC=C7S6

DOS

IR

Vibrations