(3aR)-1-(4-methylphenyl)-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide

C26H25BF6N2O5S2 — CID 134991561

About (3aR)-1-(4-methylphenyl)-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide

(3aR)-1-(4-methylphenyl)-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide (PubChem CID 134991561) has the molecular formula C26H25BF6N2O5S2 and a molecular weight of 634.43 g/mol. Its IUPAC name is (3aR)-1-(4-methylphenyl)-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide.

Molecular Properties

• Compound Name: (3aR)-1-(4-methylphenyl)-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide
• PubChem CID: 134991561
• Molecular Formula: C26H25BF6N2O5S2
• Molecular Weight: 634.43 g/mol
• Exact Mass: 634.12
• IUPAC Name: (3aR)-1-(4-methylphenyl)-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide
• SMILES: Cc1ccc(B2OC(c3ccccc3)(c3ccccc3)[C@H]3CCC[NH+]23)cc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C24H24BNO.C2F6NO4S2/c1-19-14-16-22(17-15-19)25-26-18-8-13-23(26)24(27-25,20-9-4-2-5-10-20)21-11-6-3-7-12-21;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2-7,9-12,14-17,23H,8,13,18H2,1H3;/q;-1/p+1/t23-;/m1./s1
• InChIKey: UQLYIYRMHBQTOR-GNAFDRTKSA-O
• XLogP: 3.77
• TPSA: 96.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.43
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR)-1-(4-methylphenyl)-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide?

The IUPAC name of (3aR)-1-(4-methylphenyl)-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide (CID 134991561) is (3aR)-1-(4-methylphenyl)-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide.

What is the SMILES notation for (3aR)-1-(4-methylphenyl)-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide?

The canonical SMILES for (3aR)-1-(4-methylphenyl)-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide is Cc1ccc(B2OC(c3ccccc3)(c3ccccc3)[C@H]3CCC[NH+]23)cc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.

What is the InChIKey of (3aR)-1-(4-methylphenyl)-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide?

The InChIKey is UQLYIYRMHBQTOR-GNAFDRTKSA-O. The full InChI is InChI=1S/C24H24BNO.C2F6NO4S2/c1-19-14-16-22(17-15-19)25-26-18-8-13-23(26)24(27-25,20-9-4-2-5-10-20)21-11-6-3-7-12-21;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2-7,9-12,14-17,23H,8,13,18H2,1H3;/q;-1/p+1/t23-;/m1./s1.

What are the key properties of (3aR)-1-(4-methylphenyl)-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide?

(3aR)-1-(4-methylphenyl)-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide has a molecular weight of 634.43 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR)-1-(4-methylphenyl)-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 134991561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).