Geometry & MOs

Info

ID:	435037
PubChem CID:	135178308
Reduced:	SN2C10H20 (1)
Stoich.:	AB2C10D20 (1)
Weight, g/mol:	754.13196
ΔH_f, kcal/mol:	-20.77
Dipole, Da:	3.09
IP(EA), eV:	-8.83(0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

12-[4-[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)-2,1,3-benzothiadiazol-7-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole

Drug info:

PubChemData

Smile

CC(N1CCC2(CCNC2)CC1)S

DOS

IR

Vibrations