3-[tert-butyl(dimethyl)silyl]-5-methylphenol;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium;dihydrochloride

C22H37Cl2OSiTi- — CID 87487640

About 3-[tert-butyl(dimethyl)silyl]-5-methylphenol;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium;dihydrochloride

3-[tert-butyl(dimethyl)silyl]-5-methylphenol;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium;dihydrochloride (PubChem CID 87487640) has the molecular formula C22H37Cl2OSiTi- and a molecular weight of 464.40 g/mol. Its IUPAC name is 3-[tert-butyl(dimethyl)silyl]-5-methylphenol;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium;dihydrochloride.

Molecular Properties

• Compound Name: 3-[tert-butyl(dimethyl)silyl]-5-methylphenol;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium;dihydrochloride
• PubChem CID: 87487640
• Molecular Formula: C22H37Cl2OSiTi-
• Molecular Weight: 464.40 g/mol
• Exact Mass: 463.15
• IUPAC Name: 3-[tert-butyl(dimethyl)silyl]-5-methylphenol;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium;dihydrochloride
• SMILES: CC1=[C-]C(C)C(C)=C1C.Cc1cc(O)cc([Si](C)(C)C(C)(C)C)c1.Cl.Cl.[Ti]
• InChI: InChI=1S/C13H22OSi.C9H13.2ClH.Ti/c1-10-7-11(14)9-12(8-10)15(5,6)13(2,3)4;1-6-5-7(2)9(4)8(6)3;;;/h7-9,14H,1-6H3;6H,1-4H3;2*1H;/q;-1
• InChIKey: ZDNTUZWMJXGVHN-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.40
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
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 3-[tert-butyl(dimethyl)silyl]-5-methylphenol;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium;dihydrochloride?

The IUPAC name of 3-[tert-butyl(dimethyl)silyl]-5-methylphenol;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium;dihydrochloride (CID 87487640) is 3-[tert-butyl(dimethyl)silyl]-5-methylphenol;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium;dihydrochloride.

What is the SMILES notation for 3-[tert-butyl(dimethyl)silyl]-5-methylphenol;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium;dihydrochloride?

The canonical SMILES for 3-[tert-butyl(dimethyl)silyl]-5-methylphenol;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium;dihydrochloride is CC1=[C-]C(C)C(C)=C1C.Cc1cc(O)cc([Si](C)(C)C(C)(C)C)c1.Cl.Cl.[Ti].

What is the InChIKey of 3-[tert-butyl(dimethyl)silyl]-5-methylphenol;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium;dihydrochloride?

The InChIKey is ZDNTUZWMJXGVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22OSi.C9H13.2ClH.Ti/c1-10-7-11(14)9-12(8-10)15(5,6)13(2,3)4;1-6-5-7(2)9(4)8(6)3;;;/h7-9,14H,1-6H3;6H,1-4H3;2*1H;/q;-1;;;.

What are the key properties of 3-[tert-butyl(dimethyl)silyl]-5-methylphenol;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium;dihydrochloride?

3-[tert-butyl(dimethyl)silyl]-5-methylphenol;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium;dihydrochloride has a molecular weight of 464.40 g/mol, XLogP of 6.98, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[tert-butyl(dimethyl)silyl]-5-methylphenol;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium;dihydrochloride is sourced from PubChem (CID 87487640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).