4-ethyl-2,2-dimethyl-5-aza-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;1H-inden-1-ide;zirconium(3+);dichloride

C20H20Cl2NSiZr — CID 173246574

IUPAC4-ethyl-2,2-dimethyl-5-aza-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;1H-inden-1-ide;zirconium(3+);dichloride
SMILESCCC1=NC2=CC=C3C2=C1[Si]3(C)C.[Cl-].[Cl-].[Zr+3].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C11H13NSi.C9H7.2ClH.Zr/c1-4-7-11-10-8(12-7)5-6-9(10)13(11,2)3;1-2-5-9-7-3-6-8(9)4-1;;;/h5-6H,4H2,1-3H3;1-7H;2*1H;/q;-1;;;+3/p-2
InChIKeyJCZSOTKJXXLUHT-UHFFFAOYSA-L
MW464.60 g/mol
LogP-0.66
Rot. Bonds1

About 4-ethyl-2,2-dimethyl-5-aza-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;1H-inden-1-ide;zirconium(3+);dichloride

4-ethyl-2,2-dimethyl-5-aza-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;1H-inden-1-ide;zirconium(3+);dichloride (PubChem CID 173246574) has the molecular formula C20H20Cl2NSiZr and a molecular weight of 464.60 g/mol. Its IUPAC name is 4-ethyl-2,2-dimethyl-5-aza-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;1H-inden-1-ide;zirconium(3+);dichloride.

Molecular Properties

Compound Name4-ethyl-2,2-dimethyl-5-aza-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;1H-inden-1-ide;zirconium(3+);dichloride
PubChem CID173246574
Molecular FormulaC20H20Cl2NSiZr
Molecular Weight464.60 g/mol
Exact Mass461.98
IUPAC Name4-ethyl-2,2-dimethyl-5-aza-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;1H-inden-1-ide;zirconium(3+);dichloride
SMILESCCC1=NC2=CC=C3C2=C1[Si]3(C)C.[Cl-].[Cl-].[Zr+3].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C11H13NSi.C9H7.2ClH.Zr/c1-4-7-11-10-8(12-7)5-6-9(10)13(11,2)3;1-2-5-9-7-3-6-8(9)4-1;;;/h5-6H,4H2,1-3H3;1-7H;2*1H;/q;-1;;;+3/p-2
InChIKeyJCZSOTKJXXLUHT-UHFFFAOYSA-L
XLogP-0.66
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 5-0.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4-ethyl-2,2-dimethyl-5-aza-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;1H-inden-1-ide;zirconium(3+);dichloride?
The IUPAC name of 4-ethyl-2,2-dimethyl-5-aza-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;1H-inden-1-ide;zirconium(3+);dichloride (CID 173246574) is 4-ethyl-2,2-dimethyl-5-aza-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;1H-inden-1-ide;zirconium(3+);dichloride.
What is the SMILES notation for 4-ethyl-2,2-dimethyl-5-aza-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;1H-inden-1-ide;zirconium(3+);dichloride?
The canonical SMILES for 4-ethyl-2,2-dimethyl-5-aza-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;1H-inden-1-ide;zirconium(3+);dichloride is CCC1=NC2=CC=C3C2=C1[Si]3(C)C.[Cl-].[Cl-].[Zr+3].c1ccc2[cH-]ccc2c1.
What is the InChIKey of 4-ethyl-2,2-dimethyl-5-aza-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;1H-inden-1-ide;zirconium(3+);dichloride?
The InChIKey is JCZSOTKJXXLUHT-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H13NSi.C9H7.2ClH.Zr/c1-4-7-11-10-8(12-7)5-6-9(10)13(11,2)3;1-2-5-9-7-3-6-8(9)4-1;;;/h5-6H,4H2,1-3H3;1-7H;2*1H;/q;-1;;;+3/p-2.
What are the key properties of 4-ethyl-2,2-dimethyl-5-aza-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;1H-inden-1-ide;zirconium(3+);dichloride?
4-ethyl-2,2-dimethyl-5-aza-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;1H-inden-1-ide;zirconium(3+);dichloride has a molecular weight of 464.60 g/mol, XLogP of -0.66, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2,2-dimethyl-5-aza-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;1H-inden-1-ide;zirconium(3+);dichloride is sourced from PubChem (CID 173246574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).