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;dihydrochloride

C20H22Cl2NSiZr- — CID 173280418

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;dihydrochloride
SMILESCCC1=NC2=CC=C3C2=C1[Si]3(C)C.Cl.Cl.[Zr].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;;;
InChIKeyNJDYQOPEPMRGMN-UHFFFAOYSA-N
MW466.62 g/mol
LogP6.17
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;dihydrochloride

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;dihydrochloride (PubChem CID 173280418) has the molecular formula C20H22Cl2NSiZr- and a molecular weight of 466.62 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;dihydrochloride.

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;dihydrochloride
PubChem CID173280418
Molecular FormulaC20H22Cl2NSiZr-
Molecular Weight466.62 g/mol
Exact Mass464.00
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;dihydrochloride
SMILESCCC1=NC2=CC=C3C2=C1[Si]3(C)C.Cl.Cl.[Zr].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;;;
InChIKeyNJDYQOPEPMRGMN-UHFFFAOYSA-N
XLogP6.17
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.62
LogP ≤ 56.17
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;dihydrochloride?
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;dihydrochloride (CID 173280418) 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;dihydrochloride.
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;dihydrochloride?
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;dihydrochloride is CCC1=NC2=CC=C3C2=C1[Si]3(C)C.Cl.Cl.[Zr].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;dihydrochloride?
The InChIKey is NJDYQOPEPMRGMN-UHFFFAOYSA-N. 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;;;.
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;dihydrochloride?
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;dihydrochloride has a molecular weight of 466.62 g/mol, XLogP of 6.17, 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;dihydrochloride is sourced from PubChem (CID 173280418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).