dimethylsilylidenezirconium(2+);1-(2-methyl-1H-inden-1-id-4-yl)naphthalene;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride

C31H34Cl2SiZr-2 — CID 162037055

IUPACdimethylsilylidenezirconium(2+);1-(2-methyl-1H-inden-1-id-4-yl)naphthalene;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride
SMILESCC1=[C-]C(C)C(C)=C1C.C[Si](C)=[Zr+2].Cc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.[Cl-].[Cl-]
InChIInChI=1S/C20H15.C9H13.C2H6Si.2ClH.Zr/c1-14-12-16-8-5-11-19(20(16)13-14)18-10-4-7-15-6-2-3-9-17(15)18;1-6-5-7(2)9(4)8(6)3;1-3-2;;;/h2-13H,1H3;6H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyPBCQJKQPAUUYEX-UHFFFAOYSA-L
MW596.83 g/mol
LogP3.20
Rot. Bonds1

About dimethylsilylidenezirconium(2+);1-(2-methyl-1H-inden-1-id-4-yl)naphthalene;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride

dimethylsilylidenezirconium(2+);1-(2-methyl-1H-inden-1-id-4-yl)naphthalene;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride (PubChem CID 162037055) has the molecular formula C31H34Cl2SiZr-2 and a molecular weight of 596.83 g/mol. Its IUPAC name is dimethylsilylidenezirconium(2+);1-(2-methyl-1H-inden-1-id-4-yl)naphthalene;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride.

Molecular Properties

Compound Namedimethylsilylidenezirconium(2+);1-(2-methyl-1H-inden-1-id-4-yl)naphthalene;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride
PubChem CID162037055
Molecular FormulaC31H34Cl2SiZr-2
Molecular Weight596.83 g/mol
Exact Mass594.09
IUPAC Namedimethylsilylidenezirconium(2+);1-(2-methyl-1H-inden-1-id-4-yl)naphthalene;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride
SMILESCC1=[C-]C(C)C(C)=C1C.C[Si](C)=[Zr+2].Cc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.[Cl-].[Cl-]
InChIInChI=1S/C20H15.C9H13.C2H6Si.2ClH.Zr/c1-14-12-16-8-5-11-19(20(16)13-14)18-10-4-7-15-6-2-3-9-17(15)18;1-6-5-7(2)9(4)8(6)3;1-3-2;;;/h2-13H,1H3;6H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyPBCQJKQPAUUYEX-UHFFFAOYSA-L
XLogP3.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.83
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

dimethylsilylidenezirconium(2+);2-methyl-4-phenyl-1H-inden-1-ide;bis(2-methylpropan-2-olate);1,2,3,5-tetramethylcyclopenta-1,3-diene
CID 161489866
2-cyclopropyl-4-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride
CID 157218925
CID 173161432
CID 173161432
tris(dimethylsilylidenezirconium(2+));bis(2-methyl-1H-inden-1-ide);bis(1-(2-methyl-1H-inden-1-id-4-yl)naphthalene);bis(2-methyl-4-phenyl-1H-inden-1-ide);tetrahydrochloride
CID 172741772
CID 175173250
CID 175173250
CID 159922030
CID 159922030
bis(dimethylsilylidenezirconium(2+));tetrakis(2-methyl-4-(2-methylphenyl)-1H-inden-1-ide);dichloride
CID 22335826
dimethylsilylidenezirconium(2+);9-(3H-inden-3-id-1-yl)anthracene;1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride
CID 90234740
3-(2,6-dimethylphenyl)-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride
CID 159471115
dimethylsilylidenezirconium(2+);3-phenyl-1H-inden-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride
CID 90238526
CID 173314324
CID 173314324
dimethylsilylidenezirconium(2+);3-phenyl-2-propan-2-yl-1H-inden-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride
CID 90234619

Frequently Asked Questions

What is the IUPAC name of dimethylsilylidenezirconium(2+);1-(2-methyl-1H-inden-1-id-4-yl)naphthalene;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride?
The IUPAC name of dimethylsilylidenezirconium(2+);1-(2-methyl-1H-inden-1-id-4-yl)naphthalene;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride (CID 162037055) is dimethylsilylidenezirconium(2+);1-(2-methyl-1H-inden-1-id-4-yl)naphthalene;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride.
What is the SMILES notation for dimethylsilylidenezirconium(2+);1-(2-methyl-1H-inden-1-id-4-yl)naphthalene;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride?
The canonical SMILES for dimethylsilylidenezirconium(2+);1-(2-methyl-1H-inden-1-id-4-yl)naphthalene;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride is CC1=[C-]C(C)C(C)=C1C.C[Si](C)=[Zr+2].Cc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.[Cl-].[Cl-].
What is the InChIKey of dimethylsilylidenezirconium(2+);1-(2-methyl-1H-inden-1-id-4-yl)naphthalene;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride?
The InChIKey is PBCQJKQPAUUYEX-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H15.C9H13.C2H6Si.2ClH.Zr/c1-14-12-16-8-5-11-19(20(16)13-14)18-10-4-7-15-6-2-3-9-17(15)18;1-6-5-7(2)9(4)8(6)3;1-3-2;;;/h2-13H,1H3;6H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of dimethylsilylidenezirconium(2+);1-(2-methyl-1H-inden-1-id-4-yl)naphthalene;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride?
dimethylsilylidenezirconium(2+);1-(2-methyl-1H-inden-1-id-4-yl)naphthalene;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride has a molecular weight of 596.83 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylsilylidenezirconium(2+);1-(2-methyl-1H-inden-1-id-4-yl)naphthalene;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride is sourced from PubChem (CID 162037055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).