oxolane;2-phenylacetate;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide);uranium(3+)

C42H59B2N12O3U — CID 139116171

IUPACoxolane;2-phenylacetate;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide);uranium(3+)
SMILESC1CCOC1.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-])Cc1ccccc1.[U+3]
InChIInChI=1S/2C15H22BN6.C8H8O2.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;9-8(10)6-7-4-2-1-3-5-7;1-2-4-5-3-1;/h2*7-9,16H,1-6H3;1-5H,6H2,(H,9,10);1-4H2;/q2*-1;;;+3/p-1
InChIKeyOQJWHBKPDUXZTO-UHFFFAOYSA-M
MW1039.67 g/mol
LogP4.35
Rot. Bonds8

About oxolane;2-phenylacetate;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide);uranium(3+)

oxolane;2-phenylacetate;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide);uranium(3+) (PubChem CID 139116171) has the molecular formula C42H59B2N12O3U and a molecular weight of 1039.67 g/mol. Its IUPAC name is oxolane;2-phenylacetate;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide);uranium(3+).

Molecular Properties

Compound Nameoxolane;2-phenylacetate;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide);uranium(3+)
PubChem CID139116171
Molecular FormulaC42H59B2N12O3U
Molecular Weight1039.67 g/mol
Exact Mass1039.55
IUPAC Nameoxolane;2-phenylacetate;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide);uranium(3+)
SMILESC1CCOC1.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-])Cc1ccccc1.[U+3]
InChIInChI=1S/2C15H22BN6.C8H8O2.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;9-8(10)6-7-4-2-1-3-5-7;1-2-4-5-3-1;/h2*7-9,16H,1-6H3;1-5H,6H2,(H,9,10);1-4H2;/q2*-1;;;+3/p-1
InChIKeyOQJWHBKPDUXZTO-UHFFFAOYSA-M
XLogP4.35
TPSA156.28 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001039.67
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxolane;2-phenylacetate;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide);uranium(3+)?
The IUPAC name of oxolane;2-phenylacetate;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide);uranium(3+) (CID 139116171) is oxolane;2-phenylacetate;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide);uranium(3+).
What is the SMILES notation for oxolane;2-phenylacetate;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide);uranium(3+)?
The canonical SMILES for oxolane;2-phenylacetate;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-])Cc1ccccc1.[U+3].
What is the InChIKey of oxolane;2-phenylacetate;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide);uranium(3+)?
The InChIKey is OQJWHBKPDUXZTO-UHFFFAOYSA-M. The full InChI is InChI=1S/2C15H22BN6.C8H8O2.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;9-8(10)6-7-4-2-1-3-5-7;1-2-4-5-3-1;/h2*7-9,16H,1-6H3;1-5H,6H2,(H,9,10);1-4H2;/q2*-1;;;+3/p-1.
What are the key properties of oxolane;2-phenylacetate;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide);uranium(3+)?
oxolane;2-phenylacetate;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide);uranium(3+) has a molecular weight of 1039.67 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for oxolane;2-phenylacetate;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide);uranium(3+) is sourced from PubChem (CID 139116171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).