6-[[(2S)-9-oxo-2-(2,4,6-trimethylphenyl)-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-yl]oxy]-4-[[(2R)-9-oxo-2-(2,4,6-trimethylphenyl)-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-yl]oxy]spiro[1,3,5-trioxa-4,6-dibora-2-boranuidacyclohexane-2,2'-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene]-9'-one

C54H46B5N3O8 — CID 171398046

About 6-[[(2S)-9-oxo-2-(2,4,6-trimethylphenyl)-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-yl]oxy]-4-[[(2R)-9-oxo-2-(2,4,6-trimethylphenyl)-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-yl]oxy]spiro[1,3,5-trioxa-4,6-dibora-2-boranuidacyclohexane-2,2'-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene]-9'-one

6-[[(2S)-9-oxo-2-(2,4,6-trimethylphenyl)-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-yl]oxy]-4-[[(2R)-9-oxo-2-(2,4,6-trimethylphenyl)-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-yl]oxy]spiro[1,3,5-trioxa-4,6-dibora-2-boranuidacyclohexane-2,2'-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene]-9'-one (PubChem CID 171398046) has the molecular formula C54H46B5N3O8 and a molecular weight of 919.04 g/mol. Its IUPAC name is 6-[[(2S)-9-oxo-2-(2,4,6-trimethylphenyl)-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-yl]oxy]-4-[[(2R)-9-oxo-2-(2,4,6-trimethylphenyl)-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-yl]oxy]spiro[1,3,5-trioxa-4,6-dibora-2-boranuidacyclohexane-2,2'-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene]-9'-one.

Molecular Properties

• Compound Name: 6-[[(2S)-9-oxo-2-(2,4,6-trimethylphenyl)-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-yl]oxy]-4-[[(2R)-9-oxo-2-(2,4,6-trimethylphenyl)-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-yl]oxy]spiro[1,3,5-trioxa-4,6-dibora-2-boranuidacyclohexane-2,2'-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene]-9'-one
• PubChem CID: 171398046
• Molecular Formula: C54H46B5N3O8
• Molecular Weight: 919.04 g/mol
• Exact Mass: 919.38
• IUPAC Name: 6-[[(2S)-9-oxo-2-(2,4,6-trimethylphenyl)-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-yl]oxy]-4-[[(2R)-9-oxo-2-(2,4,6-trimethylphenyl)-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-yl]oxy]spiro[1,3,5-trioxa-4,6-dibora-2-boranuidacyclohexane-2,2'-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene]-9'-one
• SMILES: Cc1cc(C)c([B@-]2(OB3OB(O[B@-]4(c5c(C)cc(C)cc5C)c5ccccc5C(=O)c5cccc[n+]54)O[B-]4(O3)c3ccccc3C(=O)c3cccc[n+]34)c3ccccc3C(=O)c3cccc[n+]32)c(C)c1
• InChI: InChI=1S/C54H46B5N3O8/c1-35-31-37(3)50(38(4)32-35)57(44-22-10-7-19-41(44)52(63)47-25-13-16-28-60(47)57)67-55-66-56(70-59(69-55)46-24-12-9-21-43(46)54(65)49-27-15-18-30-62(49)59)68-58(51-39(5)33-36(2)34-40(51)6)45-23-11-8-20-42(45)53(64)48-26-14-17-29-61(48)58/h7-34H,1-6H3/t57-,58+,59?
• InChIKey: ZWHVYKPDDHOWJA-JNBBYHOZSA-N
• XLogP: 3.40
• TPSA: 109.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	919.04
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-9-oxo-2-(2,4,6-trimethylphenyl)-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-yl]oxy]-4-[[(2R)-9-oxo-2-(2,4,6-trimethylphenyl)-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-yl]oxy]spiro[1,3,5-trioxa-4,6-dibora-2-boranuidacyclohexane-2,2'-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene]-9'-one?

The IUPAC name of 6-[[(2S)-9-oxo-2-(2,4,6-trimethylphenyl)-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-yl]oxy]-4-[[(2R)-9-oxo-2-(2,4,6-trimethylphenyl)-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-yl]oxy]spiro[1,3,5-trioxa-4,6-dibora-2-boranuidacyclohexane-2,2'-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene]-9'-one (CID 171398046) is 6-[[(2S)-9-oxo-2-(2,4,6-trimethylphenyl)-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-yl]oxy]-4-[[(2R)-9-oxo-2-(2,4,6-trimethylphenyl)-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-yl]oxy]spiro[1,3,5-trioxa-4,6-dibora-2-boranuidacyclohexane-2,2'-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene]-9'-one.

What is the SMILES notation for 6-[[(2S)-9-oxo-2-(2,4,6-trimethylphenyl)-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-yl]oxy]-4-[[(2R)-9-oxo-2-(2,4,6-trimethylphenyl)-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-yl]oxy]spiro[1,3,5-trioxa-4,6-dibora-2-boranuidacyclohexane-2,2'-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene]-9'-one?

The canonical SMILES for 6-[[(2S)-9-oxo-2-(2,4,6-trimethylphenyl)-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-yl]oxy]-4-[[(2R)-9-oxo-2-(2,4,6-trimethylphenyl)-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-yl]oxy]spiro[1,3,5-trioxa-4,6-dibora-2-boranuidacyclohexane-2,2'-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene]-9'-one is Cc1cc(C)c([B@-]2(OB3OB(O[B@-]4(c5c(C)cc(C)cc5C)c5ccccc5C(=O)c5cccc[n+]54)O[B-]4(O3)c3ccccc3C(=O)c3cccc[n+]34)c3ccccc3C(=O)c3cccc[n+]32)c(C)c1.

What is the InChIKey of 6-[[(2S)-9-oxo-2-(2,4,6-trimethylphenyl)-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-yl]oxy]-4-[[(2R)-9-oxo-2-(2,4,6-trimethylphenyl)-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-yl]oxy]spiro[1,3,5-trioxa-4,6-dibora-2-boranuidacyclohexane-2,2'-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene]-9'-one?

The InChIKey is ZWHVYKPDDHOWJA-JNBBYHOZSA-N. The full InChI is InChI=1S/C54H46B5N3O8/c1-35-31-37(3)50(38(4)32-35)57(44-22-10-7-19-41(44)52(63)47-25-13-16-28-60(47)57)67-55-66-56(70-59(69-55)46-24-12-9-21-43(46)54(65)49-27-15-18-30-62(49)59)68-58(51-39(5)33-36(2)34-40(51)6)45-23-11-8-20-42(45)53(64)48-26-14-17-29-61(48)58/h7-34H,1-6H3/t57-,58+,59?.

What are the key properties of 6-[[(2S)-9-oxo-2-(2,4,6-trimethylphenyl)-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-yl]oxy]-4-[[(2R)-9-oxo-2-(2,4,6-trimethylphenyl)-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-yl]oxy]spiro[1,3,5-trioxa-4,6-dibora-2-boranuidacyclohexane-2,2'-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene]-9'-one?

6-[[(2S)-9-oxo-2-(2,4,6-trimethylphenyl)-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-yl]oxy]-4-[[(2R)-9-oxo-2-(2,4,6-trimethylphenyl)-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-yl]oxy]spiro[1,3,5-trioxa-4,6-dibora-2-boranuidacyclohexane-2,2'-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene]-9'-one has a molecular weight of 919.04 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(2S)-9-oxo-2-(2,4,6-trimethylphenyl)-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-yl]oxy]-4-[[(2R)-9-oxo-2-(2,4,6-trimethylphenyl)-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-yl]oxy]spiro[1,3,5-trioxa-4,6-dibora-2-boranuidacyclohexane-2,2'-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene]-9'-one is sourced from PubChem (CID 171398046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).