dimethyl-[(5-methylcyclopenta[b]pyrrol-2-yl)methylidene]silane;2-(4-propylphenyl)-1H-inden-1-ide;zirconium(3+);dichloride

C29H30Cl2NSiZr — CID 161096908

About dimethyl-[(5-methylcyclopenta[b]pyrrol-2-yl)methylidene]silane;2-(4-propylphenyl)-1H-inden-1-ide;zirconium(3+);dichloride

dimethyl-[(5-methylcyclopenta[b]pyrrol-2-yl)methylidene]silane;2-(4-propylphenyl)-1H-inden-1-ide;zirconium(3+);dichloride (PubChem CID 161096908) has the molecular formula C29H30Cl2NSiZr and a molecular weight of 582.78 g/mol. Its IUPAC name is dimethyl-[(5-methylcyclopenta[b]pyrrol-2-yl)methylidene]silane;2-(4-propylphenyl)-1H-inden-1-ide;zirconium(3+);dichloride.

Molecular Properties

• Compound Name: dimethyl-[(5-methylcyclopenta[b]pyrrol-2-yl)methylidene]silane;2-(4-propylphenyl)-1H-inden-1-ide;zirconium(3+);dichloride
• PubChem CID: 161096908
• Molecular Formula: C29H30Cl2NSiZr
• Molecular Weight: 582.78 g/mol
• Exact Mass: 580.06
• IUPAC Name: dimethyl-[(5-methylcyclopenta[b]pyrrol-2-yl)methylidene]silane;2-(4-propylphenyl)-1H-inden-1-ide;zirconium(3+);dichloride
• SMILES: CC1=CC2=CC(C=[Si](C)C)=NC2=C1.CCCc1ccc(-c2cc3ccccc3[cH-]2)cc1.[Cl-].[Cl-].[Zr+3]
• InChI: InChI=1S/C18H17.C11H13NSi.2ClH.Zr/c1-2-5-14-8-10-15(11-9-14)18-12-16-6-3-4-7-17(16)13-18;1-8-4-9-6-10(7-13(2)3)12-11(9)5-8;;;/h3-4,6-13H,2,5H2,1H3;4-7H,1-3H3;2*1H;/q-1;;;;+3/p-2
• InChIKey: LHOWYXKTSAKVTF-UHFFFAOYSA-L
• XLogP: 1.53
• TPSA: 12.36 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.78
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl-[(5-methylcyclopenta[b]pyrrol-2-yl)methylidene]silane;2-(4-propylphenyl)-1H-inden-1-ide;zirconium(3+);dichloride?

The IUPAC name of dimethyl-[(5-methylcyclopenta[b]pyrrol-2-yl)methylidene]silane;2-(4-propylphenyl)-1H-inden-1-ide;zirconium(3+);dichloride (CID 161096908) is dimethyl-[(5-methylcyclopenta[b]pyrrol-2-yl)methylidene]silane;2-(4-propylphenyl)-1H-inden-1-ide;zirconium(3+);dichloride.

What is the SMILES notation for dimethyl-[(5-methylcyclopenta[b]pyrrol-2-yl)methylidene]silane;2-(4-propylphenyl)-1H-inden-1-ide;zirconium(3+);dichloride?

The canonical SMILES for dimethyl-[(5-methylcyclopenta[b]pyrrol-2-yl)methylidene]silane;2-(4-propylphenyl)-1H-inden-1-ide;zirconium(3+);dichloride is CC1=CC2=CC(C=[Si](C)C)=NC2=C1.CCCc1ccc(-c2cc3ccccc3[cH-]2)cc1.[Cl-].[Cl-].[Zr+3].

What is the InChIKey of dimethyl-[(5-methylcyclopenta[b]pyrrol-2-yl)methylidene]silane;2-(4-propylphenyl)-1H-inden-1-ide;zirconium(3+);dichloride?

The InChIKey is LHOWYXKTSAKVTF-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H17.C11H13NSi.2ClH.Zr/c1-2-5-14-8-10-15(11-9-14)18-12-16-6-3-4-7-17(16)13-18;1-8-4-9-6-10(7-13(2)3)12-11(9)5-8;;;/h3-4,6-13H,2,5H2,1H3;4-7H,1-3H3;2*1H;/q-1;;;;+3/p-2.

What are the key properties of dimethyl-[(5-methylcyclopenta[b]pyrrol-2-yl)methylidene]silane;2-(4-propylphenyl)-1H-inden-1-ide;zirconium(3+);dichloride?

dimethyl-[(5-methylcyclopenta[b]pyrrol-2-yl)methylidene]silane;2-(4-propylphenyl)-1H-inden-1-ide;zirconium(3+);dichloride has a molecular weight of 582.78 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl-[(5-methylcyclopenta[b]pyrrol-2-yl)methylidene]silane;2-(4-propylphenyl)-1H-inden-1-ide;zirconium(3+);dichloride is sourced from PubChem (CID 161096908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).