Geometry & MOs

Info

ID:

312771

PubChem CID:

126608472

Reduced:

S3H52C79 (1)

Stoich.:

A3B52C79 (1)

Weight, g/mol:

1429.482971

ΔHf, kcal/mol:

378.76

Dipole, Da:

2.57

IP(EA), eV:

 -8.13(-0.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[14,23-di(dibenzothiophen-4-yl)-9,9,18,18,27,27-hexakis(4-methylphenyl)-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]dibenzothiophene

Drug info:

PubChemData

Smile

CC1(C2=C(C=C(C=C2)C3=CC=CC4=C3SC5=CC=CC=C45)C6=C1C7=C(C8=C6C(C9=C8C=C(C=C9)C1=CC=CC2=C1SC1=CC=CC=C21)(C1=CC=CC=C1)C1=CC=CC=C1)C(C1=C7C=C(C=C1)C1=CC=CC2=C1SC1=CC=CC=C21)(C)C)C

DOS

IR

Vibrations