Geometry & MOs

Info

ID:

431522

PubChem CID:

135171603

Reduced:

NSH16C27 (2)

Stoich.:

ABC16D27 (2)

Weight, g/mol:

740.246378

ΔHf, kcal/mol:

242.51

Dipole, Da:

2.76

IP(EA), eV:

 -8.04(-1.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[4-[9-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-yl)carbazol-3-yl]phenyl]-9-phenylcarbazole

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC3=C(C=C2)SC4=CC5=C(C=C43)C6=C(S5)C=CC(=C6)N7C8=C(C=C(C=C8)C9=CC1=C(C=C9)N(C2=CC=CC=C21)C1=CC=CC=C1)C1=CC=CC=C17

DOS

IR

Vibrations