titanium(4+);tris(3,5-dibenzylphenyl)-(3,5-dimethylcyclopenta-1,4-dien-1-yl)silane;trichloride

C67H59Cl3SiTi — CID 173473043

About titanium(4+);tris(3,5-dibenzylphenyl)-(3,5-dimethylcyclopenta-1,4-dien-1-yl)silane;trichloride

titanium(4+);tris(3,5-dibenzylphenyl)-(3,5-dimethylcyclopenta-1,4-dien-1-yl)silane;trichloride (PubChem CID 173473043) has the molecular formula C67H59Cl3SiTi and a molecular weight of 1046.52 g/mol. Its IUPAC name is titanium(4+);tris(3,5-dibenzylphenyl)-(3,5-dimethylcyclopenta-1,4-dien-1-yl)silane;trichloride.

Molecular Properties

• Compound Name: titanium(4+);tris(3,5-dibenzylphenyl)-(3,5-dimethylcyclopenta-1,4-dien-1-yl)silane;trichloride
• PubChem CID: 173473043
• Molecular Formula: C67H59Cl3SiTi
• Molecular Weight: 1046.52 g/mol
• Exact Mass: 1044.29
• IUPAC Name: titanium(4+);tris(3,5-dibenzylphenyl)-(3,5-dimethylcyclopenta-1,4-dien-1-yl)silane;trichloride
• SMILES: CC1=[C-]C(C)C=C1[Si](c1cc(Cc2ccccc2)cc(Cc2ccccc2)c1)(c1cc(Cc2ccccc2)cc(Cc2ccccc2)c1)c1cc(Cc2ccccc2)cc(Cc2ccccc2)c1.[Cl-].[Cl-].[Cl-].[Ti+4]
• InChI: InChI=1S/C67H59Si.3ClH.Ti/c1-50-33-51(2)67(34-50)68(64-44-58(35-52-21-9-3-10-22-52)41-59(45-64)36-53-23-11-4-12-24-53,65-46-60(37-54-25-13-5-14-26-54)42-61(47-65)38-55-27-15-6-16-28-55)66-48-62(39-56-29-17-7-18-30-56)43-63(49-66)40-57-31-19-8-20-32-57;;;;/h3-32,34,41-50H,35-40H2,1-2H3;3*1H;/q-1;;;;+4/p-3
• InChIKey: MLAPZPMIYROBHK-UHFFFAOYSA-K
• XLogP: 4.58
• TPSA: 0.00 Ų
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	1046.52
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'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-dibenzylphenyl)-(3,5-dimethylcyclopenta-1,4-dien-1-yl)silane;trichloride?

The IUPAC name of titanium(4+);tris(3,5-dibenzylphenyl)-(3,5-dimethylcyclopenta-1,4-dien-1-yl)silane;trichloride (CID 173473043) is titanium(4+);tris(3,5-dibenzylphenyl)-(3,5-dimethylcyclopenta-1,4-dien-1-yl)silane;trichloride.

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

The canonical SMILES for titanium(4+);tris(3,5-dibenzylphenyl)-(3,5-dimethylcyclopenta-1,4-dien-1-yl)silane;trichloride is CC1=[C-]C(C)C=C1[Si](c1cc(Cc2ccccc2)cc(Cc2ccccc2)c1)(c1cc(Cc2ccccc2)cc(Cc2ccccc2)c1)c1cc(Cc2ccccc2)cc(Cc2ccccc2)c1.[Cl-].[Cl-].[Cl-].[Ti+4].

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

The InChIKey is MLAPZPMIYROBHK-UHFFFAOYSA-K. The full InChI is InChI=1S/C67H59Si.3ClH.Ti/c1-50-33-51(2)67(34-50)68(64-44-58(35-52-21-9-3-10-22-52)41-59(45-64)36-53-23-11-4-12-24-53,65-46-60(37-54-25-13-5-14-26-54)42-61(47-65)38-55-27-15-6-16-28-55)66-48-62(39-56-29-17-7-18-30-56)43-63(49-66)40-57-31-19-8-20-32-57;;;;/h3-32,34,41-50H,35-40H2,1-2H3;3*1H;/q-1;;;;+4/p-3.

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

titanium(4+);tris(3,5-dibenzylphenyl)-(3,5-dimethylcyclopenta-1,4-dien-1-yl)silane;trichloride has a molecular weight of 1046.52 g/mol, XLogP of 4.58, 16 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-dibenzylphenyl)-(3,5-dimethylcyclopenta-1,4-dien-1-yl)silane;trichloride is sourced from PubChem (CID 173473043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).