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

C27H27BF6N2O5S2 — CID 72707686

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

(3aS)-1-(2,4-dimethylphenyl)-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide (PubChem CID 72707686) has the molecular formula C27H27BF6N2O5S2 and a molecular weight of 648.46 g/mol. Its IUPAC name is (3aS)-1-(2,4-dimethylphenyl)-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: (3aS)-1-(2,4-dimethylphenyl)-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide
• PubChem CID: 72707686
• Molecular Formula: C27H27BF6N2O5S2
• Molecular Weight: 648.46 g/mol
• Exact Mass: 648.14
• IUPAC Name: (3aS)-1-(2,4-dimethylphenyl)-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)c(C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C25H26BNO.C2F6NO4S2/c1-19-15-16-23(20(2)18-19)26-27-17-9-14-24(27)25(28-26,21-10-5-3-6-11-21)22-12-7-4-8-13-22;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-8,10-13,15-16,18,24H,9,14,17H2,1-2H3;/q;-1/p+1/t24-;/m0./s1
• InChIKey: XXHDOABHFHVTSD-JIDHJSLPSA-O
• XLogP: 4.08
• TPSA: 96.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.46
LogP ≤ 5	4.08
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 (3aS)-1-(2,4-dimethylphenyl)-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 (3aS)-1-(2,4-dimethylphenyl)-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide (CID 72707686) is (3aS)-1-(2,4-dimethylphenyl)-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 (3aS)-1-(2,4-dimethylphenyl)-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 (3aS)-1-(2,4-dimethylphenyl)-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)c(C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.

What is the InChIKey of (3aS)-1-(2,4-dimethylphenyl)-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 XXHDOABHFHVTSD-JIDHJSLPSA-O. The full InChI is InChI=1S/C25H26BNO.C2F6NO4S2/c1-19-15-16-23(20(2)18-19)26-27-17-9-14-24(27)25(28-26,21-10-5-3-6-11-21)22-12-7-4-8-13-22;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-8,10-13,15-16,18,24H,9,14,17H2,1-2H3;/q;-1/p+1/t24-;/m0./s1.

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

(3aS)-1-(2,4-dimethylphenyl)-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 648.46 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS)-1-(2,4-dimethylphenyl)-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 72707686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).