Butane;carbanide;zirconium(4+)

C₁₃H₃₀Zr — CID 154094622

About Butane;carbanide;zirconium(4+)

Butane;carbanide;zirconium(4+) (PubChem CID 154094622) has the molecular formula C₁₃H₃₀Zr and a molecular weight of 277.61 g/mol. Its IUPAC name is butane;carbanide;zirconium(4+).

Molecular Properties

• Compound Name: Butane;carbanide;zirconium(4+)
• PubChem CID: 154094622
• Molecular Formula: C₁₃H₃₀Zr
• Molecular Weight: 277.61 g/mol
• Exact Mass: 276.14
• IUPAC Name: butane;carbanide;zirconium(4+)
• SMILES: [CH2-]CCC.[CH2-]CCC.[CH2-]CCC.[CH3-].[Zr+4]
• InChI: InChI=1S/3C4H9.CH3.Zr/c3*1-3-4-2;;/h3*1,3-4H2,2H3;1H3;/q4*-1;+4
• InChIKey: ZMQPZDVBVBJJHJ-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	277.61
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Butane;carbanide;zirconium(4+)?

The IUPAC name of Butane;carbanide;zirconium(4+) (CID 154094622) is butane;carbanide;zirconium(4+).

What is the SMILES notation for Butane;carbanide;zirconium(4+)?

The canonical SMILES for Butane;carbanide;zirconium(4+) is [CH2-]CCC.[CH2-]CCC.[CH2-]CCC.[CH3-].[Zr+4].

What is the InChIKey of Butane;carbanide;zirconium(4+)?

The InChIKey is ZMQPZDVBVBJJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C4H9.CH3.Zr/c3*1-3-4-2;;/h3*1,3-4H2,2H3;1H3;/q4*-1;+4.

What are the key properties of Butane;carbanide;zirconium(4+)?

Butane;carbanide;zirconium(4+) has a molecular weight of 277.61 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for Butane;carbanide;zirconium(4+) is sourced from PubChem (CID 154094622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154094622 — identifiers, structure, computed properties (public domain)

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