butane;2-butylcyclopenta-1,3-diene;1H-inden-1-ide;zirconium(2+)

C22H30Zr — CID 173283221

IUPACbutane;2-butylcyclopenta-1,3-diene;1H-inden-1-ide;zirconium(2+)
SMILESCCCC.CCCCC1=[C-]CC=C1.[Zr+2].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.C9H13.C4H10.Zr/c1-2-5-9-7-3-6-8(9)4-1;1-2-3-6-9-7-4-5-8-9;1-3-4-2;/h1-7H;4,7H,2-3,5-6H2,1H3;3-4H2,1-2H3;/q2*-1;;+2
InChIKeyOIHBNTDBHCNHTQ-UHFFFAOYSA-N
MW385.71 g/mol
LogP7.23
Rot. Bonds4

About butane;2-butylcyclopenta-1,3-diene;1H-inden-1-ide;zirconium(2+)

butane;2-butylcyclopenta-1,3-diene;1H-inden-1-ide;zirconium(2+) (PubChem CID 173283221) has the molecular formula C22H30Zr and a molecular weight of 385.71 g/mol. Its IUPAC name is butane;2-butylcyclopenta-1,3-diene;1H-inden-1-ide;zirconium(2+).

Molecular Properties

Compound Namebutane;2-butylcyclopenta-1,3-diene;1H-inden-1-ide;zirconium(2+)
PubChem CID173283221
Molecular FormulaC22H30Zr
Molecular Weight385.71 g/mol
Exact Mass384.14
IUPAC Namebutane;2-butylcyclopenta-1,3-diene;1H-inden-1-ide;zirconium(2+)
SMILESCCCC.CCCCC1=[C-]CC=C1.[Zr+2].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.C9H13.C4H10.Zr/c1-2-5-9-7-3-6-8(9)4-1;1-2-3-6-9-7-4-5-8-9;1-3-4-2;/h1-7H;4,7H,2-3,5-6H2,1H3;3-4H2,1-2H3;/q2*-1;;+2
InChIKeyOIHBNTDBHCNHTQ-UHFFFAOYSA-N
XLogP7.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.71
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane;2-butylcyclopenta-1,3-diene;1H-inden-1-ide;zirconium(2+)?
The IUPAC name of butane;2-butylcyclopenta-1,3-diene;1H-inden-1-ide;zirconium(2+) (CID 173283221) is butane;2-butylcyclopenta-1,3-diene;1H-inden-1-ide;zirconium(2+).
What is the SMILES notation for butane;2-butylcyclopenta-1,3-diene;1H-inden-1-ide;zirconium(2+)?
The canonical SMILES for butane;2-butylcyclopenta-1,3-diene;1H-inden-1-ide;zirconium(2+) is CCCC.CCCCC1=[C-]CC=C1.[Zr+2].c1ccc2[cH-]ccc2c1.
What is the InChIKey of butane;2-butylcyclopenta-1,3-diene;1H-inden-1-ide;zirconium(2+)?
The InChIKey is OIHBNTDBHCNHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7.C9H13.C4H10.Zr/c1-2-5-9-7-3-6-8(9)4-1;1-2-3-6-9-7-4-5-8-9;1-3-4-2;/h1-7H;4,7H,2-3,5-6H2,1H3;3-4H2,1-2H3;/q2*-1;;+2.
What are the key properties of butane;2-butylcyclopenta-1,3-diene;1H-inden-1-ide;zirconium(2+)?
butane;2-butylcyclopenta-1,3-diene;1H-inden-1-ide;zirconium(2+) has a molecular weight of 385.71 g/mol, XLogP of 7.23, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butane;2-butylcyclopenta-1,3-diene;1H-inden-1-ide;zirconium(2+) is sourced from PubChem (CID 173283221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).