Geometry & MOs

Info

ID:

163488

PubChem CID:

58003981

Reduced:

O2N4C67H70 (1)

Stoich.:

A2B4C67D70 (1)

Weight, g/mol:

730.091736

ΔHf, kcal/mol:

147.4

Dipole, Da:

4.1

IP(EA), eV:

 -7.93(-1.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[3-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)phenyl]-18-phenyl-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene

Drug info:

PubChemData

Smile

CCCCCCCCC(CCCCCC)CN1C2=C3C=C(C=CC3=C4C=CC(=CC4=C2N=C1C5=CC=C(C=C5)OCCOC6=CC7=C(C=C6)N=C(C(=N7)C8=CC=CC=C8)C9=CC=CC=C9)C1=CC=C(C=C1)C)C

DOS

IR

Vibrations