Geometry & MOs

Info

ID:

431581

PubChem CID:

135171669

Reduced:

O2N3H35C60 (1)

Stoich.:

A2B3C35D60 (1)

Weight, g/mol:

696.169391

ΔHf, kcal/mol:

221.03

Dipole, Da:

2.16

IP(EA), eV:

 -7.95(-1.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[9-(10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-2-yl)carbazol-3-yl]-9-phenylcarbazole

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N2C3=C(C=C(C=C3)C4=CC5=C(C=C4)N(C6=CC=CC=C65)C7=CC8=C(C=C7)OC9=C8C=C1C3=CC=CC=C3OC1=C9)C1=C2C=CC(=C1)N1C2=CC=CC=C2C2=CC=CC=C21

DOS

IR

Vibrations