Geometry & MOs

Info

ID:

316409

PubChem CID:

126630876

Reduced:

S3N5H45C80 (1)

Stoich.:

A3B5C45D80 (1)

Weight, g/mol:

1119.277562

ΔHf, kcal/mol:

390.81

Dipole, Da:

2.39

IP(EA), eV:

 -8.2(-1.47)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

14-[4-[3,5-bis[4-(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]phenyl]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=CC4=C(C=C3N2C5=CC=C(C=C5)C6=NC(=NC7=C6C=C(C=C7)C8=CC(=CC=C8)N9C1=CC=CC=C1C1=CC2=C(C=C19)SC1=CC=CC=C12)C1=CC=C(C=C1)N1C2=CC=CC=C2C2=CC3=C(C=C21)SC1=CC=CC=C13)SC1=CC=CC=C14

DOS

IR

Vibrations