dimethylsilylidenezirconium(2+);bis(8-(2-ethyl-1H-inden-1-id-4-yl)quinoline);dichloride

C42H38Cl2N2SiZr-2 — CID 161305211

IUPACdimethylsilylidenezirconium(2+);bis(8-(2-ethyl-1H-inden-1-id-4-yl)quinoline);dichloride
SMILESCCc1cc2c(-c3cccc4cccnc34)cccc2[cH-]1.CCc1cc2c(-c3cccc4cccnc34)cccc2[cH-]1.C[Si](C)=[Zr+2].[Cl-].[Cl-]
InChIInChI=1S/2C20H16N.C2H6Si.2ClH.Zr/c2*1-2-14-12-16-7-4-9-17(19(16)13-14)18-10-3-6-15-8-5-11-21-20(15)18;1-3-2;;;/h2*3-13H,2H2,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyMLSSUHQOWVLRKG-UHFFFAOYSA-L
MW761.00 g/mol
LogP5.46
Rot. Bonds4

About dimethylsilylidenezirconium(2+);bis(8-(2-ethyl-1H-inden-1-id-4-yl)quinoline);dichloride

dimethylsilylidenezirconium(2+);bis(8-(2-ethyl-1H-inden-1-id-4-yl)quinoline);dichloride (PubChem CID 161305211) has the molecular formula C42H38Cl2N2SiZr-2 and a molecular weight of 761.00 g/mol. Its IUPAC name is dimethylsilylidenezirconium(2+);bis(8-(2-ethyl-1H-inden-1-id-4-yl)quinoline);dichloride.

Molecular Properties

Compound Namedimethylsilylidenezirconium(2+);bis(8-(2-ethyl-1H-inden-1-id-4-yl)quinoline);dichloride
PubChem CID161305211
Molecular FormulaC42H38Cl2N2SiZr-2
Molecular Weight761.00 g/mol
Exact Mass758.12
IUPAC Namedimethylsilylidenezirconium(2+);bis(8-(2-ethyl-1H-inden-1-id-4-yl)quinoline);dichloride
SMILESCCc1cc2c(-c3cccc4cccnc34)cccc2[cH-]1.CCc1cc2c(-c3cccc4cccnc34)cccc2[cH-]1.C[Si](C)=[Zr+2].[Cl-].[Cl-]
InChIInChI=1S/2C20H16N.C2H6Si.2ClH.Zr/c2*1-2-14-12-16-7-4-9-17(19(16)13-14)18-10-3-6-15-8-5-11-21-20(15)18;1-3-2;;;/h2*3-13H,2H2,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyMLSSUHQOWVLRKG-UHFFFAOYSA-L
XLogP5.46
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.00
LogP ≤ 55.46
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+);bis(8-(2-ethyl-1H-inden-1-id-4-yl)quinoline);dichloride?
The IUPAC name of dimethylsilylidenezirconium(2+);bis(8-(2-ethyl-1H-inden-1-id-4-yl)quinoline);dichloride (CID 161305211) is dimethylsilylidenezirconium(2+);bis(8-(2-ethyl-1H-inden-1-id-4-yl)quinoline);dichloride.
What is the SMILES notation for dimethylsilylidenezirconium(2+);bis(8-(2-ethyl-1H-inden-1-id-4-yl)quinoline);dichloride?
The canonical SMILES for dimethylsilylidenezirconium(2+);bis(8-(2-ethyl-1H-inden-1-id-4-yl)quinoline);dichloride is CCc1cc2c(-c3cccc4cccnc34)cccc2[cH-]1.CCc1cc2c(-c3cccc4cccnc34)cccc2[cH-]1.C[Si](C)=[Zr+2].[Cl-].[Cl-].
What is the InChIKey of dimethylsilylidenezirconium(2+);bis(8-(2-ethyl-1H-inden-1-id-4-yl)quinoline);dichloride?
The InChIKey is MLSSUHQOWVLRKG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H16N.C2H6Si.2ClH.Zr/c2*1-2-14-12-16-7-4-9-17(19(16)13-14)18-10-3-6-15-8-5-11-21-20(15)18;1-3-2;;;/h2*3-13H,2H2,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of dimethylsilylidenezirconium(2+);bis(8-(2-ethyl-1H-inden-1-id-4-yl)quinoline);dichloride?
dimethylsilylidenezirconium(2+);bis(8-(2-ethyl-1H-inden-1-id-4-yl)quinoline);dichloride has a molecular weight of 761.00 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylsilylidenezirconium(2+);bis(8-(2-ethyl-1H-inden-1-id-4-yl)quinoline);dichloride is sourced from PubChem (CID 161305211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).