Geometry & MOs

Info

ID:

386624

PubChem CID:

134982396

Reduced:

SO4C14H20 (6)

Stoich.:

AB4C14D20 (6)

Weight, g/mol:

744.020228

ΔHf, kcal/mol:

-855.52

Dipole, Da:

13.73

IP(EA), eV:

 -6.38(-2.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

20-[(Z)-3-(9,14,19-trithiahexacyclo[11.10.0.02,10.03,8.015,23.018,22]tricosa-1(13),2(10),3,5,7,11,15(23),16,18(22),20-decaen-20-yl)but-2-en-2-yl]-9,14,19-trithiahexacyclo[11.10.0.02,10.03,8.015,23.018,22]tricosa-1(13),2(10),3,5,7,11,15(23),16,18(22),20-decaene

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC2=C(C(=C1)CC3=CC(=CC(=C3OCCCS(=O)(=O)O)CC4=CC(=CC(=C4OCCCS(=O)(=O)O)CC5=CC(=CC(=C5OCCCS(=O)(=O)O)CC6=C(C(=CC(=C6)C(C)(C)C)CC7=C(C(=CC(=C7)C(C)(C)C)C2)OCCCS(=O)(=O)O)OCCCS(=O)(=O)O)C(C)(C)C)C(C)(C)C)C(C)(C)C)OCCCS(=O)(=O)O

DOS

IR

Vibrations