(5S,6R)-5,6-diphenyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium tetrafluoroborate

C26H26BF4N3O — CID 46174219

About (5S,6R)-5,6-diphenyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium tetrafluoroborate

(5S,6R)-5,6-diphenyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium tetrafluoroborate (PubChem CID 46174219) has the molecular formula C26H26BF4N3O and a molecular weight of 483.32 g/mol. Its IUPAC name is (5S,6R)-5,6-diphenyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium tetrafluoroborate.

Molecular Properties

• Compound Name: (5S,6R)-5,6-diphenyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium tetrafluoroborate
• PubChem CID: 46174219
• Molecular Formula: C26H26BF4N3O
• Molecular Weight: 483.32 g/mol
• Exact Mass: 483.21
• IUPAC Name: (5S,6R)-5,6-diphenyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium tetrafluoroborate
• SMILES: Cc1cc(C)c(-n2c[n+]3c(n2)CO[C@H](c2ccccc2)[C@@H]3c2ccccc2)c(C)c1.F[B-](F)(F)F
• InChI: InChI=1S/C26H26N3O.BF4/c1-18-14-19(2)24(20(3)15-18)29-17-28-23(27-29)16-30-26(22-12-8-5-9-13-22)25(28)21-10-6-4-7-11-21;2-1(3,4)5/h4-15,17,25-26H,16H2,1-3H3;/q+1;-1/t25-,26+;/m0./s1
• InChIKey: OBABAEBTRZTTCY-ZDGKEXRSSA-N
• XLogP: 6.25
• TPSA: 30.93 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.32
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-5,6-diphenyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium tetrafluoroborate?

The IUPAC name of (5S,6R)-5,6-diphenyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium tetrafluoroborate (CID 46174219) is (5S,6R)-5,6-diphenyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium tetrafluoroborate.

What is the SMILES notation for (5S,6R)-5,6-diphenyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium tetrafluoroborate?

The canonical SMILES for (5S,6R)-5,6-diphenyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium tetrafluoroborate is Cc1cc(C)c(-n2c[n+]3c(n2)CO[C@H](c2ccccc2)[C@@H]3c2ccccc2)c(C)c1.F[B-](F)(F)F.

What is the InChIKey of (5S,6R)-5,6-diphenyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium tetrafluoroborate?

The InChIKey is OBABAEBTRZTTCY-ZDGKEXRSSA-N. The full InChI is InChI=1S/C26H26N3O.BF4/c1-18-14-19(2)24(20(3)15-18)29-17-28-23(27-29)16-30-26(22-12-8-5-9-13-22)25(28)21-10-6-4-7-11-21;2-1(3,4)5/h4-15,17,25-26H,16H2,1-3H3;/q+1;-1/t25-,26+;/m0./s1.

What are the key properties of (5S,6R)-5,6-diphenyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium tetrafluoroborate?

(5S,6R)-5,6-diphenyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium tetrafluoroborate has a molecular weight of 483.32 g/mol, XLogP of 6.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R)-5,6-diphenyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium tetrafluoroborate is sourced from PubChem (CID 46174219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).