Geometry & MOs

Info

ID:

314356

PubChem CID:

126621699

Reduced:

SN4H34C54 (1)

Stoich.:

AB4C34D54 (1)

Weight, g/mol:

399.108171

ΔHf, kcal/mol:

254.22

Dipole, Da:

1.02

IP(EA), eV:

 -8.06(-1.09)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

22-phenyl-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-undecaene

Drug info:

PubChemData

Smile

CC1(C2=CC=CC=C2C3=C1C=C(C=C3)C4=NC(=NC5=C4C6=CC=CC=C6C=C5)N7C8=C(C=C(C=C8)C9=CC=CC=N9)C1=C7C=C2C(=C1)C=CC1=C2SC2=CC=CC=C12)C

DOS

IR

Vibrations