Geometry & MOs

Info

ID:

163646

PubChem CID:

58106528

Reduced:

S2H22C37 (1)

Stoich.:

A2B22C37 (1)

Weight, g/mol:

606.262623

ΔHf, kcal/mol:

203.31

Dipole, Da:

0.96

IP(EA), eV:

 -8.24(-1.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

12,14-bis(4-ethoxybutyl)-4-(4-propylphenyl)-3,13-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(18),2(6),4,7(19),8,10(20),11,14,16-nonaene

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=CC3=C(S2)C4=CC=C5C6=C(C7=C5C4=C3C=C7)SC(=C6)C8=CC=C(C=C8)C9=CC=CC=C9

DOS

IR

Vibrations