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

C19H20Cl2NSiZr- — CID 173280042

IUPAC1H-inden-1-ide;2,2,4-trimethyl-5-aza-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;zirconium;dihydrochloride
SMILESCC1=NC2=CC=C3C2=C1[Si]3(C)C.Cl.Cl.[Zr].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C10H11NSi.C9H7.2ClH.Zr/c1-6-10-9-7(11-6)4-5-8(9)12(10,2)3;1-2-5-9-7-3-6-8(9)4-1;;;/h4-5H,1-3H3;1-7H;2*1H;/q;-1;;;
InChIKeyNBSSDXSUULFWEF-UHFFFAOYSA-N
MW452.59 g/mol
LogP5.78
Rot. Bonds

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

1H-inden-1-ide;2,2,4-trimethyl-5-aza-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;zirconium;dihydrochloride (PubChem CID 173280042) has the molecular formula C19H20Cl2NSiZr- and a molecular weight of 452.59 g/mol. Its IUPAC name is 1H-inden-1-ide;2,2,4-trimethyl-5-aza-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;zirconium;dihydrochloride.

Molecular Properties

Compound Name1H-inden-1-ide;2,2,4-trimethyl-5-aza-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;zirconium;dihydrochloride
PubChem CID173280042
Molecular FormulaC19H20Cl2NSiZr-
Molecular Weight452.59 g/mol
Exact Mass449.98
IUPAC Name1H-inden-1-ide;2,2,4-trimethyl-5-aza-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;zirconium;dihydrochloride
SMILESCC1=NC2=CC=C3C2=C1[Si]3(C)C.Cl.Cl.[Zr].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C10H11NSi.C9H7.2ClH.Zr/c1-6-10-9-7(11-6)4-5-8(9)12(10,2)3;1-2-5-9-7-3-6-8(9)4-1;;;/h4-5H,1-3H3;1-7H;2*1H;/q;-1;;;
InChIKeyNBSSDXSUULFWEF-UHFFFAOYSA-N
XLogP5.78
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.59
LogP ≤ 55.78
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 1H-inden-1-ide;2,2,4-trimethyl-5-aza-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;zirconium;dihydrochloride?
The IUPAC name of 1H-inden-1-ide;2,2,4-trimethyl-5-aza-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;zirconium;dihydrochloride (CID 173280042) is 1H-inden-1-ide;2,2,4-trimethyl-5-aza-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;zirconium;dihydrochloride.
What is the SMILES notation for 1H-inden-1-ide;2,2,4-trimethyl-5-aza-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;zirconium;dihydrochloride?
The canonical SMILES for 1H-inden-1-ide;2,2,4-trimethyl-5-aza-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;zirconium;dihydrochloride is CC1=NC2=CC=C3C2=C1[Si]3(C)C.Cl.Cl.[Zr].c1ccc2[cH-]ccc2c1.
What is the InChIKey of 1H-inden-1-ide;2,2,4-trimethyl-5-aza-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;zirconium;dihydrochloride?
The InChIKey is NBSSDXSUULFWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NSi.C9H7.2ClH.Zr/c1-6-10-9-7(11-6)4-5-8(9)12(10,2)3;1-2-5-9-7-3-6-8(9)4-1;;;/h4-5H,1-3H3;1-7H;2*1H;/q;-1;;;.
What are the key properties of 1H-inden-1-ide;2,2,4-trimethyl-5-aza-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;zirconium;dihydrochloride?
1H-inden-1-ide;2,2,4-trimethyl-5-aza-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;zirconium;dihydrochloride has a molecular weight of 452.59 g/mol, XLogP of 5.78, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-inden-1-ide;2,2,4-trimethyl-5-aza-2-silatricyclo[4.2.1.03,9]nona-1(8),3(9),4,6-tetraene;zirconium;dihydrochloride is sourced from PubChem (CID 173280042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).