titanium(4+);tris(5-methyl-2,3-diphenylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride

C66H57Cl3SiTi — CID 173473918

About titanium(4+);tris(5-methyl-2,3-diphenylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride

titanium(4+);tris(5-methyl-2,3-diphenylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride (PubChem CID 173473918) has the molecular formula C66H57Cl3SiTi and a molecular weight of 1032.49 g/mol. Its IUPAC name is titanium(4+);tris(5-methyl-2,3-diphenylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride.

Molecular Properties

• Compound Name: titanium(4+);tris(5-methyl-2,3-diphenylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride
• PubChem CID: 173473918
• Molecular Formula: C66H57Cl3SiTi
• Molecular Weight: 1032.49 g/mol
• Exact Mass: 1030.28
• IUPAC Name: titanium(4+);tris(5-methyl-2,3-diphenylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride
• SMILES: CC1=[C-]C(C)([Si](c2cc(C)cc(-c3ccccc3)c2-c2ccccc2)(c2cc(C)cc(-c3ccccc3)c2-c2ccccc2)c2cc(C)cc(-c3ccccc3)c2-c2ccccc2)C(C)=C1C.[Cl-].[Cl-].[Cl-].[Ti+4]
• InChI: InChI=1S/C66H57Si.3ClH.Ti/c1-45-38-57(51-26-14-8-15-27-51)63(54-32-20-11-21-33-54)60(41-45)67(66(7)44-48(4)49(5)50(66)6,61-42-46(2)39-58(52-28-16-9-17-29-52)64(61)55-34-22-12-23-35-55)62-43-47(3)40-59(53-30-18-10-19-31-53)65(62)56-36-24-13-25-37-56;;;;/h8-43H,1-7H3;3*1H;/q-1;;;;+4/p-3
• InChIKey: SLGPNMZDHZTOLJ-UHFFFAOYSA-K
• XLogP: 6.95
• TPSA: 0.00 Ų
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1032.49
LogP ≤ 5	6.95
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(5-methyl-2,3-diphenylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride?

The IUPAC name of titanium(4+);tris(5-methyl-2,3-diphenylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride (CID 173473918) is titanium(4+);tris(5-methyl-2,3-diphenylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride.

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

The canonical SMILES for titanium(4+);tris(5-methyl-2,3-diphenylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride is CC1=[C-]C(C)([Si](c2cc(C)cc(-c3ccccc3)c2-c2ccccc2)(c2cc(C)cc(-c3ccccc3)c2-c2ccccc2)c2cc(C)cc(-c3ccccc3)c2-c2ccccc2)C(C)=C1C.[Cl-].[Cl-].[Cl-].[Ti+4].

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

The InChIKey is SLGPNMZDHZTOLJ-UHFFFAOYSA-K. The full InChI is InChI=1S/C66H57Si.3ClH.Ti/c1-45-38-57(51-26-14-8-15-27-51)63(54-32-20-11-21-33-54)60(41-45)67(66(7)44-48(4)49(5)50(66)6,61-42-46(2)39-58(52-28-16-9-17-29-52)64(61)55-34-22-12-23-35-55)62-43-47(3)40-59(53-30-18-10-19-31-53)65(62)56-36-24-13-25-37-56;;;;/h8-43H,1-7H3;3*1H;/q-1;;;;+4/p-3.

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

titanium(4+);tris(5-methyl-2,3-diphenylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride has a molecular weight of 1032.49 g/mol, XLogP of 6.95, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for titanium(4+);tris(5-methyl-2,3-diphenylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride is sourced from PubChem (CID 173473918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).