2-cyclopenta-2,4-dien-1-ylethanol;2-methyl-1H-inden-1-ide;zirconium(4+);dichloride

C17H18Cl2OZr — CID 159198758

IUPAC2-cyclopenta-2,4-dien-1-ylethanol;2-methyl-1H-inden-1-ide;zirconium(4+);dichloride
SMILESCc1cc2ccccc2[cH-]1.OCC[c-]1cccc1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C10H9.C7H9O.2ClH.Zr/c1-8-6-9-4-2-3-5-10(9)7-8;8-6-5-7-3-1-2-4-7;;;/h2-7H,1H3;1-4,8H,5-6H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyTZAHPEDDKZQRMT-UHFFFAOYSA-L
MW400.46 g/mol
LogP-2.19
Rot. Bonds2

About 2-cyclopenta-2,4-dien-1-ylethanol;2-methyl-1H-inden-1-ide;zirconium(4+);dichloride

2-cyclopenta-2,4-dien-1-ylethanol;2-methyl-1H-inden-1-ide;zirconium(4+);dichloride (PubChem CID 159198758) has the molecular formula C17H18Cl2OZr and a molecular weight of 400.46 g/mol. Its IUPAC name is 2-cyclopenta-2,4-dien-1-ylethanol;2-methyl-1H-inden-1-ide;zirconium(4+);dichloride.

Molecular Properties

Compound Name2-cyclopenta-2,4-dien-1-ylethanol;2-methyl-1H-inden-1-ide;zirconium(4+);dichloride
PubChem CID159198758
Molecular FormulaC17H18Cl2OZr
Molecular Weight400.46 g/mol
Exact Mass397.98
IUPAC Name2-cyclopenta-2,4-dien-1-ylethanol;2-methyl-1H-inden-1-ide;zirconium(4+);dichloride
SMILESCc1cc2ccccc2[cH-]1.OCC[c-]1cccc1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C10H9.C7H9O.2ClH.Zr/c1-8-6-9-4-2-3-5-10(9)7-8;8-6-5-7-3-1-2-4-7;;;/h2-7H,1H3;1-4,8H,5-6H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyTZAHPEDDKZQRMT-UHFFFAOYSA-L
XLogP-2.19
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 5-2.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-cyclopenta-2,4-dien-1-ylethanol;2-methyl-1H-inden-1-ide;zirconium(4+);dichloride?
The IUPAC name of 2-cyclopenta-2,4-dien-1-ylethanol;2-methyl-1H-inden-1-ide;zirconium(4+);dichloride (CID 159198758) is 2-cyclopenta-2,4-dien-1-ylethanol;2-methyl-1H-inden-1-ide;zirconium(4+);dichloride.
What is the SMILES notation for 2-cyclopenta-2,4-dien-1-ylethanol;2-methyl-1H-inden-1-ide;zirconium(4+);dichloride?
The canonical SMILES for 2-cyclopenta-2,4-dien-1-ylethanol;2-methyl-1H-inden-1-ide;zirconium(4+);dichloride is Cc1cc2ccccc2[cH-]1.OCC[c-]1cccc1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of 2-cyclopenta-2,4-dien-1-ylethanol;2-methyl-1H-inden-1-ide;zirconium(4+);dichloride?
The InChIKey is TZAHPEDDKZQRMT-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H9.C7H9O.2ClH.Zr/c1-8-6-9-4-2-3-5-10(9)7-8;8-6-5-7-3-1-2-4-7;;;/h2-7H,1H3;1-4,8H,5-6H2;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 2-cyclopenta-2,4-dien-1-ylethanol;2-methyl-1H-inden-1-ide;zirconium(4+);dichloride?
2-cyclopenta-2,4-dien-1-ylethanol;2-methyl-1H-inden-1-ide;zirconium(4+);dichloride has a molecular weight of 400.46 g/mol, XLogP of -2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopenta-2,4-dien-1-ylethanol;2-methyl-1H-inden-1-ide;zirconium(4+);dichloride is sourced from PubChem (CID 159198758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).