Geometry & MOs

Info

ID:

329515

PubChem CID:

126737745

Reduced:

N3H31C47 (1)

Stoich.:

A3B31C47 (1)

Weight, g/mol:

743.239519

ΔHf, kcal/mol:

224.31

Dipole, Da:

4.8

IP(EA), eV:

 -7.97(-1.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-(19,19-dimethyl-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaen-9-yl)-4-phenanthren-9-yl-[1]benzothiolo[3,2-d]pyrimidine

Drug info:

PubChemData

Smile

CC1(C2=CC=CC=C2C3=C1C4=C(C=C3)C5=C(C6=CC=CC=C64)N(C7=CC=CC=C75)C8=NC9=C(C1=CC=CC=C1C=C9)C(=N8)C1=CC=CC=C1)C

DOS

IR

Vibrations