2-but-3-enylcyclopenta-1,3-diene;carbanide;1H-inden-1-ide;zirconium(4+)

C20H24Zr — CID 18477405

IUPAC2-but-3-enylcyclopenta-1,3-diene;carbanide;1H-inden-1-ide;zirconium(4+)
SMILESC=CCCC1=[C-]CC=C1.[CH3-].[CH3-].[Zr+4].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.C9H11.2CH3.Zr/c1-2-5-9-7-3-6-8(9)4-1;1-2-3-6-9-7-4-5-8-9;;;/h1-7H;2,4,7H,1,3,5-6H2;2*1H3;/q4*-1;+4
InChIKeyKUWSYZJSTLSLCR-UHFFFAOYSA-N
MW355.64 g/mol
LogP6.10
Rot. Bonds3

About 2-but-3-enylcyclopenta-1,3-diene;carbanide;1H-inden-1-ide;zirconium(4+)

2-but-3-enylcyclopenta-1,3-diene;carbanide;1H-inden-1-ide;zirconium(4+) (PubChem CID 18477405) has the molecular formula C20H24Zr and a molecular weight of 355.64 g/mol. Its IUPAC name is 2-but-3-enylcyclopenta-1,3-diene;carbanide;1H-inden-1-ide;zirconium(4+).

Molecular Properties

Compound Name2-but-3-enylcyclopenta-1,3-diene;carbanide;1H-inden-1-ide;zirconium(4+)
PubChem CID18477405
Molecular FormulaC20H24Zr
Molecular Weight355.64 g/mol
Exact Mass354.09
IUPAC Name2-but-3-enylcyclopenta-1,3-diene;carbanide;1H-inden-1-ide;zirconium(4+)
SMILESC=CCCC1=[C-]CC=C1.[CH3-].[CH3-].[Zr+4].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.C9H11.2CH3.Zr/c1-2-5-9-7-3-6-8(9)4-1;1-2-3-6-9-7-4-5-8-9;;;/h1-7H;2,4,7H,1,3,5-6H2;2*1H3;/q4*-1;+4
InChIKeyKUWSYZJSTLSLCR-UHFFFAOYSA-N
XLogP6.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.64
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-but-3-enylcyclopenta-1,3-diene;carbanide;1H-inden-1-ide;zirconium(4+)?
The IUPAC name of 2-but-3-enylcyclopenta-1,3-diene;carbanide;1H-inden-1-ide;zirconium(4+) (CID 18477405) is 2-but-3-enylcyclopenta-1,3-diene;carbanide;1H-inden-1-ide;zirconium(4+).
What is the SMILES notation for 2-but-3-enylcyclopenta-1,3-diene;carbanide;1H-inden-1-ide;zirconium(4+)?
The canonical SMILES for 2-but-3-enylcyclopenta-1,3-diene;carbanide;1H-inden-1-ide;zirconium(4+) is C=CCCC1=[C-]CC=C1.[CH3-].[CH3-].[Zr+4].c1ccc2[cH-]ccc2c1.
What is the InChIKey of 2-but-3-enylcyclopenta-1,3-diene;carbanide;1H-inden-1-ide;zirconium(4+)?
The InChIKey is KUWSYZJSTLSLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7.C9H11.2CH3.Zr/c1-2-5-9-7-3-6-8(9)4-1;1-2-3-6-9-7-4-5-8-9;;;/h1-7H;2,4,7H,1,3,5-6H2;2*1H3;/q4*-1;+4.
What are the key properties of 2-but-3-enylcyclopenta-1,3-diene;carbanide;1H-inden-1-ide;zirconium(4+)?
2-but-3-enylcyclopenta-1,3-diene;carbanide;1H-inden-1-ide;zirconium(4+) has a molecular weight of 355.64 g/mol, XLogP of 6.10, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enylcyclopenta-1,3-diene;carbanide;1H-inden-1-ide;zirconium(4+) is sourced from PubChem (CID 18477405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).