Geometry & MOs

Info

ID:

314437

PubChem CID:

126621804

Reduced:

OSN3H29C52 (1)

Stoich.:

ABC3D29E52 (1)

Weight, g/mol:

683.203134

ΔHf, kcal/mol:

229.4

Dipole, Da:

3.03

IP(EA), eV:

 -8.16(-1.43)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

22-[4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC(=CC=C2)C3=NC(=NC4=C3SC5=C4C6=CC=CC=C6C7=CC=CC=C75)N8C9=CC=CC=C9C1=C8C=C2C(=C1)C=CC1=C2C2=CC=CC=C2O1

DOS

IR

Vibrations