(3aS)-5,5-difluoro-1-(2-methylphenyl)-3,3-diphenyl-4,6-dihydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborole;tribromoalumane

C24H22AlBBr3F2NO — CID 134846544

About (3aS)-5,5-difluoro-1-(2-methylphenyl)-3,3-diphenyl-4,6-dihydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborole;tribromoalumane

(3aS)-5,5-difluoro-1-(2-methylphenyl)-3,3-diphenyl-4,6-dihydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborole;tribromoalumane (PubChem CID 134846544) has the molecular formula C24H22AlBBr3F2NO and a molecular weight of 655.95 g/mol. Its IUPAC name is (3aS)-5,5-difluoro-1-(2-methylphenyl)-3,3-diphenyl-4,6-dihydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborole;tribromoalumane.

Molecular Properties

• Compound Name: (3aS)-5,5-difluoro-1-(2-methylphenyl)-3,3-diphenyl-4,6-dihydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborole;tribromoalumane
• PubChem CID: 134846544
• Molecular Formula: C24H22AlBBr3F2NO
• Molecular Weight: 655.95 g/mol
• Exact Mass: 652.91
• IUPAC Name: (3aS)-5,5-difluoro-1-(2-methylphenyl)-3,3-diphenyl-4,6-dihydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborole;tribromoalumane
• SMILES: Br[Al](Br)Br.Cc1ccccc1B1OC(c2ccccc2)(c2ccccc2)[C@@H]2CC(F)(F)CN12
• InChI: InChI=1S/C24H22BF2NO.Al.3BrH/c1-18-10-8-9-15-21(18)25-28-17-23(26,27)16-22(28)24(29-25,19-11-4-2-5-12-19)20-13-6-3-7-14-20;;;;/h2-15,22H,16-17H2,1H3;;3*1H/q;+3;;;/p-3/t22-;;;;/m0..../s1
• InChIKey: DCQJPWHLYVDYSO-YSJNIUOTSA-K
• XLogP: 6.53
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.95
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS)-5,5-difluoro-1-(2-methylphenyl)-3,3-diphenyl-4,6-dihydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborole;tribromoalumane?

The IUPAC name of (3aS)-5,5-difluoro-1-(2-methylphenyl)-3,3-diphenyl-4,6-dihydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborole;tribromoalumane (CID 134846544) is (3aS)-5,5-difluoro-1-(2-methylphenyl)-3,3-diphenyl-4,6-dihydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborole;tribromoalumane.

What is the SMILES notation for (3aS)-5,5-difluoro-1-(2-methylphenyl)-3,3-diphenyl-4,6-dihydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborole;tribromoalumane?

The canonical SMILES for (3aS)-5,5-difluoro-1-(2-methylphenyl)-3,3-diphenyl-4,6-dihydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborole;tribromoalumane is Br[Al](Br)Br.Cc1ccccc1B1OC(c2ccccc2)(c2ccccc2)[C@@H]2CC(F)(F)CN12.

What is the InChIKey of (3aS)-5,5-difluoro-1-(2-methylphenyl)-3,3-diphenyl-4,6-dihydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborole;tribromoalumane?

The InChIKey is DCQJPWHLYVDYSO-YSJNIUOTSA-K. The full InChI is InChI=1S/C24H22BF2NO.Al.3BrH/c1-18-10-8-9-15-21(18)25-28-17-23(26,27)16-22(28)24(29-25,19-11-4-2-5-12-19)20-13-6-3-7-14-20;;;;/h2-15,22H,16-17H2,1H3;;3*1H/q;+3;;;/p-3/t22-;;;;/m0..../s1.

What are the key properties of (3aS)-5,5-difluoro-1-(2-methylphenyl)-3,3-diphenyl-4,6-dihydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborole;tribromoalumane?

(3aS)-5,5-difluoro-1-(2-methylphenyl)-3,3-diphenyl-4,6-dihydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborole;tribromoalumane has a molecular weight of 655.95 g/mol, XLogP of 6.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS)-5,5-difluoro-1-(2-methylphenyl)-3,3-diphenyl-4,6-dihydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborole;tribromoalumane is sourced from PubChem (CID 134846544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).