2-methyl-1H-indene;2,2,4-trimethyl-5-thia-2-silatricyclo[4.2.1.03,9]nona-1(8),3,6-triene;zirconium(2+);dichloride

C20H22Cl2SSiZr — CID 173102879

IUPAC2-methyl-1H-indene;2,2,4-trimethyl-5-thia-2-silatricyclo[4.2.1.03,9]nona-1(8),3,6-triene;zirconium(2+);dichloride
SMILESCC1=C2C3C(=CC=C3[Si]2(C)C)S1.CC1=Cc2ccccc2C1.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C10H12SSi.C10H10.2ClH.Zr/c1-6-10-9-7(11-6)4-5-8(9)12(10,2)3;1-8-6-9-4-2-3-5-10(9)7-8;;;/h4-5,9H,1-3H3;2-6H,7H2,1H3;2*1H;/q;;;;+2/p-2
InChIKeyRJHXQKFAZVUOBZ-UHFFFAOYSA-L
MW484.68 g/mol
LogP-0.10
Rot. Bonds

About 2-methyl-1H-indene;2,2,4-trimethyl-5-thia-2-silatricyclo[4.2.1.03,9]nona-1(8),3,6-triene;zirconium(2+);dichloride

2-methyl-1H-indene;2,2,4-trimethyl-5-thia-2-silatricyclo[4.2.1.03,9]nona-1(8),3,6-triene;zirconium(2+);dichloride (PubChem CID 173102879) has the molecular formula C20H22Cl2SSiZr and a molecular weight of 484.68 g/mol. Its IUPAC name is 2-methyl-1H-indene;2,2,4-trimethyl-5-thia-2-silatricyclo[4.2.1.03,9]nona-1(8),3,6-triene;zirconium(2+);dichloride.

Molecular Properties

Compound Name2-methyl-1H-indene;2,2,4-trimethyl-5-thia-2-silatricyclo[4.2.1.03,9]nona-1(8),3,6-triene;zirconium(2+);dichloride
PubChem CID173102879
Molecular FormulaC20H22Cl2SSiZr
Molecular Weight484.68 g/mol
Exact Mass481.96
IUPAC Name2-methyl-1H-indene;2,2,4-trimethyl-5-thia-2-silatricyclo[4.2.1.03,9]nona-1(8),3,6-triene;zirconium(2+);dichloride
SMILESCC1=C2C3C(=CC=C3[Si]2(C)C)S1.CC1=Cc2ccccc2C1.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C10H12SSi.C10H10.2ClH.Zr/c1-6-10-9-7(11-6)4-5-8(9)12(10,2)3;1-8-6-9-4-2-3-5-10(9)7-8;;;/h4-5,9H,1-3H3;2-6H,7H2,1H3;2*1H;/q;;;;+2/p-2
InChIKeyRJHXQKFAZVUOBZ-UHFFFAOYSA-L
XLogP-0.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.68
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1H-indene;2,2,4-trimethyl-5-thia-2-silatricyclo[4.2.1.03,9]nona-1(8),3,6-triene;zirconium(2+);dichloride?
The IUPAC name of 2-methyl-1H-indene;2,2,4-trimethyl-5-thia-2-silatricyclo[4.2.1.03,9]nona-1(8),3,6-triene;zirconium(2+);dichloride (CID 173102879) is 2-methyl-1H-indene;2,2,4-trimethyl-5-thia-2-silatricyclo[4.2.1.03,9]nona-1(8),3,6-triene;zirconium(2+);dichloride.
What is the SMILES notation for 2-methyl-1H-indene;2,2,4-trimethyl-5-thia-2-silatricyclo[4.2.1.03,9]nona-1(8),3,6-triene;zirconium(2+);dichloride?
The canonical SMILES for 2-methyl-1H-indene;2,2,4-trimethyl-5-thia-2-silatricyclo[4.2.1.03,9]nona-1(8),3,6-triene;zirconium(2+);dichloride is CC1=C2C3C(=CC=C3[Si]2(C)C)S1.CC1=Cc2ccccc2C1.[Cl-].[Cl-].[Zr+2].
What is the InChIKey of 2-methyl-1H-indene;2,2,4-trimethyl-5-thia-2-silatricyclo[4.2.1.03,9]nona-1(8),3,6-triene;zirconium(2+);dichloride?
The InChIKey is RJHXQKFAZVUOBZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H12SSi.C10H10.2ClH.Zr/c1-6-10-9-7(11-6)4-5-8(9)12(10,2)3;1-8-6-9-4-2-3-5-10(9)7-8;;;/h4-5,9H,1-3H3;2-6H,7H2,1H3;2*1H;/q;;;;+2/p-2.
What are the key properties of 2-methyl-1H-indene;2,2,4-trimethyl-5-thia-2-silatricyclo[4.2.1.03,9]nona-1(8),3,6-triene;zirconium(2+);dichloride?
2-methyl-1H-indene;2,2,4-trimethyl-5-thia-2-silatricyclo[4.2.1.03,9]nona-1(8),3,6-triene;zirconium(2+);dichloride has a molecular weight of 484.68 g/mol, XLogP of -0.10, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1H-indene;2,2,4-trimethyl-5-thia-2-silatricyclo[4.2.1.03,9]nona-1(8),3,6-triene;zirconium(2+);dichloride is sourced from PubChem (CID 173102879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).