Geometry & MOs

Info

ID:

431578

PubChem CID:

135171666

Reduced:

NOH16C25 (2)

Stoich.:

ABC16D25 (2)

Weight, g/mol:

848.224597

ΔHf, kcal/mol:

142.14

Dipole, Da:

2.51

IP(EA), eV:

 -7.88(-0.95)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[3-[9-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)carbazol-3-yl]carbazol-9-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)N(C3=C2C=C(C=C3)C4=CC5=C(C=C4)N(C6=C5C=C(C=C6)C)C7=CC8=C(C=C7)OC9=C8C=C1C2=CC=CC=C2OC1=C9)C1=CC=CC=C1

DOS

IR

Vibrations