Geometry & MOs

Info

ID:

314421

PubChem CID:

126621784

Reduced:

S2N3H21C38 (1)

Stoich.:

A2B3C21D38 (1)

Weight, g/mol:

785.19594

ΔHf, kcal/mol:

204.48

Dipole, Da:

0.69

IP(EA), eV:

 -8.1(-1.11)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

7,18-diphenyl-22-(16-phenyl-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-14-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16(21),17,19-undecaene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=NC(=NC3=C2SC4=CC=CC=C43)N5C6=CC=CC=C6C7=C5C=C8C(=C7)C=CC9=C8SC1=CC=CC=C91

DOS

IR

Vibrations