Geometry & MOs

Info

ID:

314423

PubChem CID:

126621786

Reduced:

OSN3H31C50 (1)

Stoich.:

ABC3D31E50 (1)

Weight, g/mol:

642.21297

ΔHf, kcal/mol:

221.5

Dipole, Da:

2.23

IP(EA), eV:

 -8.08(-1.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N,4-diphenyl-N-[4-(3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)phenyl]aniline

Drug info:

PubChemData

Smile

C1CC=C(C=C1)C2=CC(=CC(=C2)C3=NC(=NC4=C3OC5=CC=CC=C54)N6C7=CC=CC=C7C8=C6C=C9C(=C8)C=CC1=C9SC2=CC=CC=C12)C1=CC=CC=C1

DOS

IR

Vibrations