(3aR,7R)-7-methyl-1-(2-methylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide

C27H27BF6N2O5S2 — CID 25033894

About (3aR,7R)-7-methyl-1-(2-methylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide

(3aR,7R)-7-methyl-1-(2-methylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide (PubChem CID 25033894) has the molecular formula C27H27BF6N2O5S2 and a molecular weight of 648.46 g/mol. Its IUPAC name is (3aR,7R)-7-methyl-1-(2-methylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide.

Molecular Properties

• Compound Name: (3aR,7R)-7-methyl-1-(2-methylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide
• PubChem CID: 25033894
• Molecular Formula: C27H27BF6N2O5S2
• Molecular Weight: 648.46 g/mol
• Exact Mass: 648.14
• IUPAC Name: (3aR,7R)-7-methyl-1-(2-methylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide
• SMILES: Cc1ccccc1B1OC(c2ccccc2)(c2ccccc2)[C@H]2CCC[N@+]12C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C25H27BNO.C2F6NO4S2/c1-20-12-9-10-17-23(20)26-27(2)19-11-18-24(27)25(28-26,21-13-5-3-6-14-21)22-15-7-4-8-16-22;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-10,12-17,24H,11,18-19H2,1-2H3;/q+1;-1/t24-,27+;/m1./s1
• InChIKey: PDKCJUZNBLYUNU-ROHBFGLGSA-N
• XLogP: 5.33
• TPSA: 91.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.46
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
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,7R)-7-methyl-1-(2-methylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide?

The IUPAC name of (3aR,7R)-7-methyl-1-(2-methylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide (CID 25033894) is (3aR,7R)-7-methyl-1-(2-methylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide.

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

The canonical SMILES for (3aR,7R)-7-methyl-1-(2-methylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide is Cc1ccccc1B1OC(c2ccccc2)(c2ccccc2)[C@H]2CCC[N@+]12C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.

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

The InChIKey is PDKCJUZNBLYUNU-ROHBFGLGSA-N. The full InChI is InChI=1S/C25H27BNO.C2F6NO4S2/c1-20-12-9-10-17-23(20)26-27(2)19-11-18-24(27)25(28-26,21-13-5-3-6-14-21)22-15-7-4-8-16-22;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-10,12-17,24H,11,18-19H2,1-2H3;/q+1;-1/t24-,27+;/m1./s1.

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

(3aR,7R)-7-methyl-1-(2-methylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide has a molecular weight of 648.46 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,7R)-7-methyl-1-(2-methylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 25033894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).