Oxolane;3-phenylprop-2-ynoate;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide);uranium(3+)

C₄₃H₅₇B₂N₁₂O₃U — CID 139098357

About Oxolane;3-phenylprop-2-ynoate;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide);uranium(3+)

Oxolane;3-phenylprop-2-ynoate;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide);uranium(3+) (PubChem CID 139098357) has the molecular formula C₄₃H₅₇B₂N₁₂O₃U and a molecular weight of 1049.66 g/mol. Its IUPAC name is oxolane;3-phenylprop-2-ynoate;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide);uranium(3+).

Molecular Properties

• Compound Name: Oxolane;3-phenylprop-2-ynoate;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide);uranium(3+)
• PubChem CID: 139098357
• Molecular Formula: C₄₃H₅₇B₂N₁₂O₃U
• Molecular Weight: 1049.66 g/mol
• Exact Mass: 1049.54
• IUPAC Name: oxolane;3-phenylprop-2-ynoate;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide);uranium(3+)
• SMILES: C1CCOC1.Cc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.Cc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.O=C([O-])C#Cc1ccccc1.[U+3]
• InChI: InChI=1S/2C15H22BN6.C9H6O2.C4H8O.U/c2*1-10-7-13(4)20(17-10)16(21-14(5)8-11(2)18-21)22-15(6)9-12(3)19-22;10-9(11)7-6-8-4-2-1-3-5-8;1-2-4-5-3-1;/h2*7-9,16H,1-6H3;1-5H,(H,10,11);1-4H2;/q2*-1;;;+3/p-1
• InChIKey: UGPNATGCOZONJY-UHFFFAOYSA-M
• XLogP: 4.16
• TPSA: 156.28 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1049.66
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Oxolane;3-phenylprop-2-ynoate;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide);uranium(3+)?

The IUPAC name of Oxolane;3-phenylprop-2-ynoate;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide);uranium(3+) (CID 139098357) is oxolane;3-phenylprop-2-ynoate;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide);uranium(3+).

What is the SMILES notation for Oxolane;3-phenylprop-2-ynoate;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide);uranium(3+)?

The canonical SMILES for Oxolane;3-phenylprop-2-ynoate;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide);uranium(3+) is C1CCOC1.Cc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.Cc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.O=C([O-])C#Cc1ccccc1.[U+3].

What is the InChIKey of Oxolane;3-phenylprop-2-ynoate;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide);uranium(3+)?

The InChIKey is UGPNATGCOZONJY-UHFFFAOYSA-M. The full InChI is InChI=1S/2C15H22BN6.C9H6O2.C4H8O.U/c2*1-10-7-13(4)20(17-10)16(21-14(5)8-11(2)18-21)22-15(6)9-12(3)19-22;10-9(11)7-6-8-4-2-1-3-5-8;1-2-4-5-3-1;/h2*7-9,16H,1-6H3;1-5H,(H,10,11);1-4H2;/q2*-1;;;+3/p-1.

What are the key properties of Oxolane;3-phenylprop-2-ynoate;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide);uranium(3+)?

Oxolane;3-phenylprop-2-ynoate;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide);uranium(3+) has a molecular weight of 1049.66 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for Oxolane;3-phenylprop-2-ynoate;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide);uranium(3+) is sourced from PubChem (CID 139098357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139098357 — identifiers, structure, computed properties (public domain)

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