Geometry & MOs

Info

ID:

378724

PubChem CID:

134224819

Reduced:

OSN3H29C54 (1)

Stoich.:

ABC3D29E54 (1)

Weight, g/mol:

848.206839

ΔHf, kcal/mol:

250.07

Dipole, Da:

2.72

IP(EA), eV:

 -8.2(-1.51)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

11-[14-(9-phenylcarbazol-3-yl)-17-thia-12,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-13-yl]-15-thia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=CC3=C2C4=C(S3)C=C5C(=C4)C6=CC7=CC=CC=C7C=C6N5C8=NC9=C(C1=CC=CC=C1O9)N=C8C1=CC2=C(C=C1)C1=CC=CC=C1C1=CC=CC=C12

DOS

IR

Vibrations