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

C28H29BF6N2O5S2 — CID 11331295

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

(3aS)-3,3-diphenyl-1-(2-propan-2-ylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide (PubChem CID 11331295) has the molecular formula C28H29BF6N2O5S2 and a molecular weight of 662.48 g/mol. Its IUPAC name is (3aS)-3,3-diphenyl-1-(2-propan-2-ylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide.

Molecular Properties

• Compound Name: (3aS)-3,3-diphenyl-1-(2-propan-2-ylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide
• PubChem CID: 11331295
• Molecular Formula: C28H29BF6N2O5S2
• Molecular Weight: 662.48 g/mol
• Exact Mass: 662.15
• IUPAC Name: (3aS)-3,3-diphenyl-1-(2-propan-2-ylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide
• SMILES: CC(C)c1ccccc1B1OC(c2ccccc2)(c2ccccc2)[C@@H]2CCC[NH+]12.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C26H28BNO.C2F6NO4S2/c1-20(2)23-16-9-10-17-24(23)27-28-19-11-18-25(28)26(29-27,21-12-5-3-6-13-21)22-14-7-4-8-15-22;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-10,12-17,20,25H,11,18-19H2,1-2H3;/q;-1/p+1/t25-;/m0./s1
• InChIKey: JMDRWPSDEVCONQ-UQIIZPHYSA-O
• XLogP: 4.59
• TPSA: 96.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.48
LogP ≤ 5	4.59
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)-3,3-diphenyl-1-(2-propan-2-ylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide?

The IUPAC name of (3aS)-3,3-diphenyl-1-(2-propan-2-ylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide (CID 11331295) is (3aS)-3,3-diphenyl-1-(2-propan-2-ylphenyl)-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)-3,3-diphenyl-1-(2-propan-2-ylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide?

The canonical SMILES for (3aS)-3,3-diphenyl-1-(2-propan-2-ylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide is CC(C)c1ccccc1B1OC(c2ccccc2)(c2ccccc2)[C@@H]2CCC[NH+]12.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.

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

The InChIKey is JMDRWPSDEVCONQ-UQIIZPHYSA-O. The full InChI is InChI=1S/C26H28BNO.C2F6NO4S2/c1-20(2)23-16-9-10-17-24(23)27-28-19-11-18-25(28)26(29-27,21-12-5-3-6-13-21)22-14-7-4-8-15-22;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-10,12-17,20,25H,11,18-19H2,1-2H3;/q;-1/p+1/t25-;/m0./s1.

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

(3aS)-3,3-diphenyl-1-(2-propan-2-ylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide has a molecular weight of 662.48 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS)-3,3-diphenyl-1-(2-propan-2-ylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 11331295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).