2-(4-butan-2-ylphenyl)-1H-inden-1-ide;dimethyl-[(2-phenyl-1H-cyclopenta[c]pyrrol-5-yl)methylidene]silane;zirconium(3+);dichloride

C35H36Cl2NSiZr — CID 159405390

About 2-(4-butan-2-ylphenyl)-1H-inden-1-ide;dimethyl-[(2-phenyl-1H-cyclopenta[c]pyrrol-5-yl)methylidene]silane;zirconium(3+);dichloride

2-(4-butan-2-ylphenyl)-1H-inden-1-ide;dimethyl-[(2-phenyl-1H-cyclopenta[c]pyrrol-5-yl)methylidene]silane;zirconium(3+);dichloride (PubChem CID 159405390) has the molecular formula C35H36Cl2NSiZr and a molecular weight of 660.90 g/mol. Its IUPAC name is 2-(4-butan-2-ylphenyl)-1H-inden-1-ide;dimethyl-[(2-phenyl-1H-cyclopenta[c]pyrrol-5-yl)methylidene]silane;zirconium(3+);dichloride.

Molecular Properties

• Compound Name: 2-(4-butan-2-ylphenyl)-1H-inden-1-ide;dimethyl-[(2-phenyl-1H-cyclopenta[c]pyrrol-5-yl)methylidene]silane;zirconium(3+);dichloride
• PubChem CID: 159405390
• Molecular Formula: C35H36Cl2NSiZr
• Molecular Weight: 660.90 g/mol
• Exact Mass: 658.10
• IUPAC Name: 2-(4-butan-2-ylphenyl)-1H-inden-1-ide;dimethyl-[(2-phenyl-1H-cyclopenta[c]pyrrol-5-yl)methylidene]silane;zirconium(3+);dichloride
• SMILES: CCC(C)c1ccc(-c2cc3ccccc3[cH-]2)cc1.C[Si](C)=CC1=CC2=CN(c3ccccc3)CC2=C1.[Cl-].[Cl-].[Zr+3]
• InChI: InChI=1S/C19H19.C16H17NSi.2ClH.Zr/c1-3-14(2)15-8-10-16(11-9-15)19-12-17-6-4-5-7-18(17)13-19;1-18(2)12-13-8-14-10-17(11-15(14)9-13)16-6-4-3-5-7-16;;;/h4-14H,3H2,1-2H3;3-10,12H,11H2,1-2H3;2*1H;/q-1;;;;+3/p-2
• InChIKey: CJOVRQGELYQXLU-UHFFFAOYSA-L
• XLogP: 3.14
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.90
LogP ≤ 5	3.14
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 2-(4-butan-2-ylphenyl)-1H-inden-1-ide;dimethyl-[(2-phenyl-1H-cyclopenta[c]pyrrol-5-yl)methylidene]silane;zirconium(3+);dichloride?

The IUPAC name of 2-(4-butan-2-ylphenyl)-1H-inden-1-ide;dimethyl-[(2-phenyl-1H-cyclopenta[c]pyrrol-5-yl)methylidene]silane;zirconium(3+);dichloride (CID 159405390) is 2-(4-butan-2-ylphenyl)-1H-inden-1-ide;dimethyl-[(2-phenyl-1H-cyclopenta[c]pyrrol-5-yl)methylidene]silane;zirconium(3+);dichloride.

What is the SMILES notation for 2-(4-butan-2-ylphenyl)-1H-inden-1-ide;dimethyl-[(2-phenyl-1H-cyclopenta[c]pyrrol-5-yl)methylidene]silane;zirconium(3+);dichloride?

The canonical SMILES for 2-(4-butan-2-ylphenyl)-1H-inden-1-ide;dimethyl-[(2-phenyl-1H-cyclopenta[c]pyrrol-5-yl)methylidene]silane;zirconium(3+);dichloride is CCC(C)c1ccc(-c2cc3ccccc3[cH-]2)cc1.C[Si](C)=CC1=CC2=CN(c3ccccc3)CC2=C1.[Cl-].[Cl-].[Zr+3].

What is the InChIKey of 2-(4-butan-2-ylphenyl)-1H-inden-1-ide;dimethyl-[(2-phenyl-1H-cyclopenta[c]pyrrol-5-yl)methylidene]silane;zirconium(3+);dichloride?

The InChIKey is CJOVRQGELYQXLU-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H19.C16H17NSi.2ClH.Zr/c1-3-14(2)15-8-10-16(11-9-15)19-12-17-6-4-5-7-18(17)13-19;1-18(2)12-13-8-14-10-17(11-15(14)9-13)16-6-4-3-5-7-16;;;/h4-14H,3H2,1-2H3;3-10,12H,11H2,1-2H3;2*1H;/q-1;;;;+3/p-2.

What are the key properties of 2-(4-butan-2-ylphenyl)-1H-inden-1-ide;dimethyl-[(2-phenyl-1H-cyclopenta[c]pyrrol-5-yl)methylidene]silane;zirconium(3+);dichloride?

2-(4-butan-2-ylphenyl)-1H-inden-1-ide;dimethyl-[(2-phenyl-1H-cyclopenta[c]pyrrol-5-yl)methylidene]silane;zirconium(3+);dichloride has a molecular weight of 660.90 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-butan-2-ylphenyl)-1H-inden-1-ide;dimethyl-[(2-phenyl-1H-cyclopenta[c]pyrrol-5-yl)methylidene]silane;zirconium(3+);dichloride is sourced from PubChem (CID 159405390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).