Geometry & MOs

Info

ID:

316407

PubChem CID:

126630874

Reduced:

N3S3H47C82 (1)

Stoich.:

A3B3C47D82 (1)

Weight, g/mol:

1171.28371

ΔHf, kcal/mol:

369.86

Dipole, Da:

1.3

IP(EA), eV:

 -8.16(-1.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

14-[3-[4,6-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]quinazolin-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=CC4=C(C=C3N2C5=CC=C(C=C5)C6=CC7=C(C=C(C=C7C=C6)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