titanium(4+);tris(3,5-dihexylphenyl)-(2,3,5-trimethylcyclopenta-2,4-dien-1-yl)silane;trichloride

C62H97Cl3SiTi — CID 161043758

About titanium(4+);tris(3,5-dihexylphenyl)-(2,3,5-trimethylcyclopenta-2,4-dien-1-yl)silane;trichloride

titanium(4+);tris(3,5-dihexylphenyl)-(2,3,5-trimethylcyclopenta-2,4-dien-1-yl)silane;trichloride (PubChem CID 161043758) has the molecular formula C62H97Cl3SiTi and a molecular weight of 1024.77 g/mol. Its IUPAC name is titanium(4+);tris(3,5-dihexylphenyl)-(2,3,5-trimethylcyclopenta-2,4-dien-1-yl)silane;trichloride.

Molecular Properties

• Compound Name: titanium(4+);tris(3,5-dihexylphenyl)-(2,3,5-trimethylcyclopenta-2,4-dien-1-yl)silane;trichloride
• PubChem CID: 161043758
• Molecular Formula: C62H97Cl3SiTi
• Molecular Weight: 1024.77 g/mol
• Exact Mass: 1022.59
• IUPAC Name: titanium(4+);tris(3,5-dihexylphenyl)-(2,3,5-trimethylcyclopenta-2,4-dien-1-yl)silane;trichloride
• SMILES: CCCCCCc1cc(CCCCCC)cc([Si](c2cc(CCCCCC)cc(CCCCCC)c2)(c2cc(CCCCCC)cc(CCCCCC)c2)[c-]2c(C)cc(C)c2C)c1.[Cl-].[Cl-].[Cl-].[Ti+4]
• InChI: InChI=1S/C62H97Si.3ClH.Ti/c1-10-16-22-28-34-53-41-54(35-29-23-17-11-2)45-59(44-53)63(62-51(8)40-50(7)52(62)9,60-46-55(36-30-24-18-12-3)42-56(47-60)37-31-25-19-13-4)61-48-57(38-32-26-20-14-5)43-58(49-61)39-33-27-21-15-6;;;;/h40-49H,10-39H2,1-9H3;3*1H;/q-1;;;;+4/p-3
• InChIKey: SMMXZUKKVMOUOF-UHFFFAOYSA-K
• XLogP: 7.45
• TPSA: 0.00 Ų
• Rotatable Bonds: 34
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1024.77
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of titanium(4+);tris(3,5-dihexylphenyl)-(2,3,5-trimethylcyclopenta-2,4-dien-1-yl)silane;trichloride?

The IUPAC name of titanium(4+);tris(3,5-dihexylphenyl)-(2,3,5-trimethylcyclopenta-2,4-dien-1-yl)silane;trichloride (CID 161043758) is titanium(4+);tris(3,5-dihexylphenyl)-(2,3,5-trimethylcyclopenta-2,4-dien-1-yl)silane;trichloride.

What is the SMILES notation for titanium(4+);tris(3,5-dihexylphenyl)-(2,3,5-trimethylcyclopenta-2,4-dien-1-yl)silane;trichloride?

The canonical SMILES for titanium(4+);tris(3,5-dihexylphenyl)-(2,3,5-trimethylcyclopenta-2,4-dien-1-yl)silane;trichloride is CCCCCCc1cc(CCCCCC)cc([Si](c2cc(CCCCCC)cc(CCCCCC)c2)(c2cc(CCCCCC)cc(CCCCCC)c2)[c-]2c(C)cc(C)c2C)c1.[Cl-].[Cl-].[Cl-].[Ti+4].

What is the InChIKey of titanium(4+);tris(3,5-dihexylphenyl)-(2,3,5-trimethylcyclopenta-2,4-dien-1-yl)silane;trichloride?

The InChIKey is SMMXZUKKVMOUOF-UHFFFAOYSA-K. The full InChI is InChI=1S/C62H97Si.3ClH.Ti/c1-10-16-22-28-34-53-41-54(35-29-23-17-11-2)45-59(44-53)63(62-51(8)40-50(7)52(62)9,60-46-55(36-30-24-18-12-3)42-56(47-60)37-31-25-19-13-4)61-48-57(38-32-26-20-14-5)43-58(49-61)39-33-27-21-15-6;;;;/h40-49H,10-39H2,1-9H3;3*1H;/q-1;;;;+4/p-3.

What are the key properties of titanium(4+);tris(3,5-dihexylphenyl)-(2,3,5-trimethylcyclopenta-2,4-dien-1-yl)silane;trichloride?

titanium(4+);tris(3,5-dihexylphenyl)-(2,3,5-trimethylcyclopenta-2,4-dien-1-yl)silane;trichloride has a molecular weight of 1024.77 g/mol, XLogP of 7.45, 34 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for titanium(4+);tris(3,5-dihexylphenyl)-(2,3,5-trimethylcyclopenta-2,4-dien-1-yl)silane;trichloride is sourced from PubChem (CID 161043758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).