Geometry & MOs

Info

ID:

314385

PubChem CID:

126621735

Reduced:

NSH17C28 (1)

Stoich.:

ABC17D28 (1)

Weight, g/mol:

720.169391

ΔHf, kcal/mol:

121.94

Dipole, Da:

2.06

IP(EA), eV:

 -8.21(-1.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

22-phenyl-18-(9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC3=C(C=C2)NC4=C3C=C5C=CC6=C(C5=C4)C7=CC=CC=C7S6

DOS

IR

Vibrations