1,5-dimethylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)phosphole;zirconium(4+);dichloride

C20H19Cl2PZr — CID 158864044

IUPAC1,5-dimethylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)phosphole;zirconium(4+);dichloride
SMILESCc1ccc[c-]1C.[Cl-].[Cl-].[Zr+4].c1ccc2[cH-]c(-p3cccc3)cc2c1
InChIInChI=1S/C13H10P.C7H9.2ClH.Zr/c1-2-6-12-10-13(9-11(12)5-1)14-7-3-4-8-14;1-6-4-3-5-7(6)2;;;/h1-10H;3-5H,1-2H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyYSGCRLYLTFCKDJ-UHFFFAOYSA-L
MW452.48 g/mol
LogP0.56
Rot. Bonds1

About 1,5-dimethylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)phosphole;zirconium(4+);dichloride

1,5-dimethylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)phosphole;zirconium(4+);dichloride (PubChem CID 158864044) has the molecular formula C20H19Cl2PZr and a molecular weight of 452.48 g/mol. Its IUPAC name is 1,5-dimethylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)phosphole;zirconium(4+);dichloride.

Molecular Properties

Compound Name1,5-dimethylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)phosphole;zirconium(4+);dichloride
PubChem CID158864044
Molecular FormulaC20H19Cl2PZr
Molecular Weight452.48 g/mol
Exact Mass449.96
IUPAC Name1,5-dimethylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)phosphole;zirconium(4+);dichloride
SMILESCc1ccc[c-]1C.[Cl-].[Cl-].[Zr+4].c1ccc2[cH-]c(-p3cccc3)cc2c1
InChIInChI=1S/C13H10P.C7H9.2ClH.Zr/c1-2-6-12-10-13(9-11(12)5-1)14-7-3-4-8-14;1-6-4-3-5-7(6)2;;;/h1-10H;3-5H,1-2H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyYSGCRLYLTFCKDJ-UHFFFAOYSA-L
XLogP0.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 50.56
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 1,5-dimethylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)phosphole;zirconium(4+);dichloride?
The IUPAC name of 1,5-dimethylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)phosphole;zirconium(4+);dichloride (CID 158864044) is 1,5-dimethylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)phosphole;zirconium(4+);dichloride.
What is the SMILES notation for 1,5-dimethylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)phosphole;zirconium(4+);dichloride?
The canonical SMILES for 1,5-dimethylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)phosphole;zirconium(4+);dichloride is Cc1ccc[c-]1C.[Cl-].[Cl-].[Zr+4].c1ccc2[cH-]c(-p3cccc3)cc2c1.
What is the InChIKey of 1,5-dimethylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)phosphole;zirconium(4+);dichloride?
The InChIKey is YSGCRLYLTFCKDJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H10P.C7H9.2ClH.Zr/c1-2-6-12-10-13(9-11(12)5-1)14-7-3-4-8-14;1-6-4-3-5-7(6)2;;;/h1-10H;3-5H,1-2H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 1,5-dimethylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)phosphole;zirconium(4+);dichloride?
1,5-dimethylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)phosphole;zirconium(4+);dichloride has a molecular weight of 452.48 g/mol, XLogP of 0.56, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)phosphole;zirconium(4+);dichloride is sourced from PubChem (CID 158864044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).