Geometry & MOs

Info

ID:

316396

PubChem CID:

126630859

Reduced:

S3N5H45C80 (1)

Stoich.:

A3B5C45D80 (1)

Weight, g/mol:

1122.263309

ΔHf, kcal/mol:

403.06

Dipole, Da:

4.4

IP(EA), eV:

 -8.26(-1.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

14-[4-[4,6-bis[3-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=C(N2C4=CC=C(C=C4)C5=NC(=NC6=C5C=C(C=C6)C7=CC(=CC=C7)N8C9=CC=CC=C9C1=C8C2=C(C=C1)SC1=CC=CC=C12)C1=CC=C(C=C1)N1C2=CC=CC=C2C2=C1C1=C(C=C2)SC2=CC=CC=C21)C1=C(C=C3)SC2=CC=CC=C21

DOS

IR

Vibrations