Geometry & MOs

Info

ID:

316405

PubChem CID:

126630872

Reduced:

S3N5H45C80 (1)

Stoich.:

A3B5C45D80 (1)

Weight, g/mol:

1171.28371

ΔHf, kcal/mol:

394.0

Dipole, Da:

3.98

IP(EA), eV:

 -8.19(-1.49)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

14-[3-[2,6-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-4-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=NC6=C(C=C(C=C6)C7=CC(=CC=C7)N8C9=C(C1=CC=CC=C18)C1=C(C=C9)C2=CC=CC=C2S1)C(=N5)C1=CC(=CC=C1)N1C2=C(C4=CC=CC=C41)C1=C(C=C2)C2=CC=CC=C2S1)C=CC1=C3SC2=CC=CC=C12

DOS

IR

Vibrations