dimethylsilylidenezirconium(2+);bis(1-(2-methyl-6-phenyl-1H-inden-1-id-4-yl)tetrazole);dichloride

C36H32Cl2N8SiZr-2 — CID 87863335

IUPACdimethylsilylidenezirconium(2+);bis(1-(2-methyl-6-phenyl-1H-inden-1-id-4-yl)tetrazole);dichloride
SMILESC[Si](C)=[Zr+2].Cc1cc2c(-n3cnnn3)cc(-c3ccccc3)cc2[cH-]1.Cc1cc2c(-n3cnnn3)cc(-c3ccccc3)cc2[cH-]1.[Cl-].[Cl-]
InChIInChI=1S/2C17H13N4.C2H6Si.2ClH.Zr/c2*1-12-7-15-9-14(13-5-3-2-4-6-13)10-17(16(15)8-12)21-11-18-19-20-21;1-3-2;;;/h2*2-11H,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeySBLJUBAAFMCMOE-UHFFFAOYSA-L
MW766.92 g/mol
LogP1.81
Rot. Bonds4

About dimethylsilylidenezirconium(2+);bis(1-(2-methyl-6-phenyl-1H-inden-1-id-4-yl)tetrazole);dichloride

dimethylsilylidenezirconium(2+);bis(1-(2-methyl-6-phenyl-1H-inden-1-id-4-yl)tetrazole);dichloride (PubChem CID 87863335) has the molecular formula C36H32Cl2N8SiZr-2 and a molecular weight of 766.92 g/mol. Its IUPAC name is dimethylsilylidenezirconium(2+);bis(1-(2-methyl-6-phenyl-1H-inden-1-id-4-yl)tetrazole);dichloride.

Molecular Properties

Compound Namedimethylsilylidenezirconium(2+);bis(1-(2-methyl-6-phenyl-1H-inden-1-id-4-yl)tetrazole);dichloride
PubChem CID87863335
Molecular FormulaC36H32Cl2N8SiZr-2
Molecular Weight766.92 g/mol
Exact Mass764.10
IUPAC Namedimethylsilylidenezirconium(2+);bis(1-(2-methyl-6-phenyl-1H-inden-1-id-4-yl)tetrazole);dichloride
SMILESC[Si](C)=[Zr+2].Cc1cc2c(-n3cnnn3)cc(-c3ccccc3)cc2[cH-]1.Cc1cc2c(-n3cnnn3)cc(-c3ccccc3)cc2[cH-]1.[Cl-].[Cl-]
InChIInChI=1S/2C17H13N4.C2H6Si.2ClH.Zr/c2*1-12-7-15-9-14(13-5-3-2-4-6-13)10-17(16(15)8-12)21-11-18-19-20-21;1-3-2;;;/h2*2-11H,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeySBLJUBAAFMCMOE-UHFFFAOYSA-L
XLogP1.81
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500766.92
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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+);bis(1-(2-methyl-6-phenyl-1H-inden-1-id-4-yl)tetrazole);dichloride?
The IUPAC name of dimethylsilylidenezirconium(2+);bis(1-(2-methyl-6-phenyl-1H-inden-1-id-4-yl)tetrazole);dichloride (CID 87863335) is dimethylsilylidenezirconium(2+);bis(1-(2-methyl-6-phenyl-1H-inden-1-id-4-yl)tetrazole);dichloride.
What is the SMILES notation for dimethylsilylidenezirconium(2+);bis(1-(2-methyl-6-phenyl-1H-inden-1-id-4-yl)tetrazole);dichloride?
The canonical SMILES for dimethylsilylidenezirconium(2+);bis(1-(2-methyl-6-phenyl-1H-inden-1-id-4-yl)tetrazole);dichloride is C[Si](C)=[Zr+2].Cc1cc2c(-n3cnnn3)cc(-c3ccccc3)cc2[cH-]1.Cc1cc2c(-n3cnnn3)cc(-c3ccccc3)cc2[cH-]1.[Cl-].[Cl-].
What is the InChIKey of dimethylsilylidenezirconium(2+);bis(1-(2-methyl-6-phenyl-1H-inden-1-id-4-yl)tetrazole);dichloride?
The InChIKey is SBLJUBAAFMCMOE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C17H13N4.C2H6Si.2ClH.Zr/c2*1-12-7-15-9-14(13-5-3-2-4-6-13)10-17(16(15)8-12)21-11-18-19-20-21;1-3-2;;;/h2*2-11H,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of dimethylsilylidenezirconium(2+);bis(1-(2-methyl-6-phenyl-1H-inden-1-id-4-yl)tetrazole);dichloride?
dimethylsilylidenezirconium(2+);bis(1-(2-methyl-6-phenyl-1H-inden-1-id-4-yl)tetrazole);dichloride has a molecular weight of 766.92 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylsilylidenezirconium(2+);bis(1-(2-methyl-6-phenyl-1H-inden-1-id-4-yl)tetrazole);dichloride is sourced from PubChem (CID 87863335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).