3-(4-tert-butylphenyl)-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride

C30H40Cl2SiZr — CID 90234101

IUPAC3-(4-tert-butylphenyl)-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride
SMILESCC(C)(C)c1ccc(-c2c[cH-]c3ccccc23)cc1.CC1=[C-]C(C)C(C)=C1C.C[Si](C)=[Zr+2].Cl.Cl
InChIInChI=1S/C19H19.C9H13.C2H6Si.2ClH.Zr/c1-19(2,3)16-11-8-15(9-12-16)18-13-10-14-6-4-5-7-17(14)18;1-6-5-7(2)9(4)8(6)3;1-3-2;;;/h4-13H,1-3H3;6H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2
InChIKeyIZMGBZBWDUXBHB-UHFFFAOYSA-N
MW590.87 g/mol
LogP9.87
Rot. Bonds1

About 3-(4-tert-butylphenyl)-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride

3-(4-tert-butylphenyl)-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride (PubChem CID 90234101) has the molecular formula C30H40Cl2SiZr and a molecular weight of 590.87 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride
PubChem CID90234101
Molecular FormulaC30H40Cl2SiZr
Molecular Weight590.87 g/mol
Exact Mass588.13
IUPAC Name3-(4-tert-butylphenyl)-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride
SMILESCC(C)(C)c1ccc(-c2c[cH-]c3ccccc23)cc1.CC1=[C-]C(C)C(C)=C1C.C[Si](C)=[Zr+2].Cl.Cl
InChIInChI=1S/C19H19.C9H13.C2H6Si.2ClH.Zr/c1-19(2,3)16-11-8-15(9-12-16)18-13-10-14-6-4-5-7-17(14)18;1-6-5-7(2)9(4)8(6)3;1-3-2;;;/h4-13H,1-3H3;6H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2
InChIKeyIZMGBZBWDUXBHB-UHFFFAOYSA-N
XLogP9.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.87
LogP ≤ 59.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-(4-tert-butylphenyl)-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride?
The IUPAC name of 3-(4-tert-butylphenyl)-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride (CID 90234101) is 3-(4-tert-butylphenyl)-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride.
What is the SMILES notation for 3-(4-tert-butylphenyl)-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride?
The canonical SMILES for 3-(4-tert-butylphenyl)-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride is CC(C)(C)c1ccc(-c2c[cH-]c3ccccc23)cc1.CC1=[C-]C(C)C(C)=C1C.C[Si](C)=[Zr+2].Cl.Cl.
What is the InChIKey of 3-(4-tert-butylphenyl)-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride?
The InChIKey is IZMGBZBWDUXBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19.C9H13.C2H6Si.2ClH.Zr/c1-19(2,3)16-11-8-15(9-12-16)18-13-10-14-6-4-5-7-17(14)18;1-6-5-7(2)9(4)8(6)3;1-3-2;;;/h4-13H,1-3H3;6H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2.
What are the key properties of 3-(4-tert-butylphenyl)-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride?
3-(4-tert-butylphenyl)-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride has a molecular weight of 590.87 g/mol, XLogP of 9.87, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride is sourced from PubChem (CID 90234101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).