dimethylsilylidenezirconium(2+);5-methylcyclopenta-1,3-diene;2-(2-methyl-6-pyridin-2-yl-1H-inden-1-id-4-yl)pyridine;dichloride

C28H28Cl2N2SiZr-2 — CID 158520040

IUPACdimethylsilylidenezirconium(2+);5-methylcyclopenta-1,3-diene;2-(2-methyl-6-pyridin-2-yl-1H-inden-1-id-4-yl)pyridine;dichloride
SMILESC[Si](C)=[Zr+2].C[c-]1cccc1.Cc1cc2c(-c3ccccn3)cc(-c3ccccn3)cc2[cH-]1.[Cl-].[Cl-]
InChIInChI=1S/C20H15N2.C6H7.C2H6Si.2ClH.Zr/c1-14-10-15-12-16(19-6-2-4-8-21-19)13-18(17(15)11-14)20-7-3-5-9-22-20;1-6-4-2-3-5-6;1-3-2;;;/h2-13H,1H3;2-5H,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyLZEPOWKCMYQXHD-UHFFFAOYSA-L
MW582.76 g/mol
LogP1.50
Rot. Bonds2

About dimethylsilylidenezirconium(2+);5-methylcyclopenta-1,3-diene;2-(2-methyl-6-pyridin-2-yl-1H-inden-1-id-4-yl)pyridine;dichloride

dimethylsilylidenezirconium(2+);5-methylcyclopenta-1,3-diene;2-(2-methyl-6-pyridin-2-yl-1H-inden-1-id-4-yl)pyridine;dichloride (PubChem CID 158520040) has the molecular formula C28H28Cl2N2SiZr-2 and a molecular weight of 582.76 g/mol. Its IUPAC name is dimethylsilylidenezirconium(2+);5-methylcyclopenta-1,3-diene;2-(2-methyl-6-pyridin-2-yl-1H-inden-1-id-4-yl)pyridine;dichloride.

Molecular Properties

Compound Namedimethylsilylidenezirconium(2+);5-methylcyclopenta-1,3-diene;2-(2-methyl-6-pyridin-2-yl-1H-inden-1-id-4-yl)pyridine;dichloride
PubChem CID158520040
Molecular FormulaC28H28Cl2N2SiZr-2
Molecular Weight582.76 g/mol
Exact Mass580.05
IUPAC Namedimethylsilylidenezirconium(2+);5-methylcyclopenta-1,3-diene;2-(2-methyl-6-pyridin-2-yl-1H-inden-1-id-4-yl)pyridine;dichloride
SMILESC[Si](C)=[Zr+2].C[c-]1cccc1.Cc1cc2c(-c3ccccn3)cc(-c3ccccn3)cc2[cH-]1.[Cl-].[Cl-]
InChIInChI=1S/C20H15N2.C6H7.C2H6Si.2ClH.Zr/c1-14-10-15-12-16(19-6-2-4-8-21-19)13-18(17(15)11-14)20-7-3-5-9-22-20;1-6-4-2-3-5-6;1-3-2;;;/h2-13H,1H3;2-5H,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyLZEPOWKCMYQXHD-UHFFFAOYSA-L
XLogP1.50
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.76
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethylsilylidenezirconium(2+);5-methylcyclopenta-1,3-diene;2-(2-methyl-6-pyridin-2-yl-1H-inden-1-id-4-yl)pyridine;dichloride?
The IUPAC name of dimethylsilylidenezirconium(2+);5-methylcyclopenta-1,3-diene;2-(2-methyl-6-pyridin-2-yl-1H-inden-1-id-4-yl)pyridine;dichloride (CID 158520040) is dimethylsilylidenezirconium(2+);5-methylcyclopenta-1,3-diene;2-(2-methyl-6-pyridin-2-yl-1H-inden-1-id-4-yl)pyridine;dichloride.
What is the SMILES notation for dimethylsilylidenezirconium(2+);5-methylcyclopenta-1,3-diene;2-(2-methyl-6-pyridin-2-yl-1H-inden-1-id-4-yl)pyridine;dichloride?
The canonical SMILES for dimethylsilylidenezirconium(2+);5-methylcyclopenta-1,3-diene;2-(2-methyl-6-pyridin-2-yl-1H-inden-1-id-4-yl)pyridine;dichloride is C[Si](C)=[Zr+2].C[c-]1cccc1.Cc1cc2c(-c3ccccn3)cc(-c3ccccn3)cc2[cH-]1.[Cl-].[Cl-].
What is the InChIKey of dimethylsilylidenezirconium(2+);5-methylcyclopenta-1,3-diene;2-(2-methyl-6-pyridin-2-yl-1H-inden-1-id-4-yl)pyridine;dichloride?
The InChIKey is LZEPOWKCMYQXHD-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H15N2.C6H7.C2H6Si.2ClH.Zr/c1-14-10-15-12-16(19-6-2-4-8-21-19)13-18(17(15)11-14)20-7-3-5-9-22-20;1-6-4-2-3-5-6;1-3-2;;;/h2-13H,1H3;2-5H,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of dimethylsilylidenezirconium(2+);5-methylcyclopenta-1,3-diene;2-(2-methyl-6-pyridin-2-yl-1H-inden-1-id-4-yl)pyridine;dichloride?
dimethylsilylidenezirconium(2+);5-methylcyclopenta-1,3-diene;2-(2-methyl-6-pyridin-2-yl-1H-inden-1-id-4-yl)pyridine;dichloride has a molecular weight of 582.76 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylsilylidenezirconium(2+);5-methylcyclopenta-1,3-diene;2-(2-methyl-6-pyridin-2-yl-1H-inden-1-id-4-yl)pyridine;dichloride is sourced from PubChem (CID 158520040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).