Geometry & MOs

Info

ID:

441736

PubChem CID:

135242495

Reduced:

ON4H38C44 (1)

Stoich.:

AB4C38D44 (1)

Weight, g/mol:

549.249021

ΔHf, kcal/mol:

105.75

Dipole, Da:

5.22

IP(EA), eV:

 -8.13(-0.75)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

15-methyl-18-[2-(4-octylphenyl)ethynyl]-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16(21),17,19,23-undecaene

Drug info:

PubChemData

Smile

CC(C)N1C2=CC=CC=C2C3(C4=C1C(=CC=C4)N)C5=C(C=C(C=C5)CC(C)N6C7=CC=CC=C7C(=O)C8=C6C(=CC=C8)N)C9=CC=CC=C39

DOS

IR

Vibrations