Geometry & MOs

Info

ID:

316456

PubChem CID:

126630946

Reduced:

S3N5H43C76 (1)

Stoich.:

A3B5C43D76 (1)

Weight, g/mol:

1121.26806

ΔHf, kcal/mol:

383.95

Dipole, Da:

3.48

IP(EA), eV:

 -8.11(-1.32)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

14-[4-[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]pyrimidin-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=CC(=NC(=N5)C6=CC=C(C=C6)N7C8=C(C9=CC=CC=C97)C1=C(C=C8)SC2=CC=CC=C21)C1=CC(=CC=C1)N1C2=C(C4=CC=CC=C41)C1=C(C=C2)SC2=CC=CC=C21)C=CC1=C3C2=CC=CC=C2S1

DOS

IR

Vibrations