titanium(4+);tris(3,5-dibenzylphenyl)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;trichloride

C68H61Cl3SiTi — CID 173473159

About titanium(4+);tris(3,5-dibenzylphenyl)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;trichloride

titanium(4+);tris(3,5-dibenzylphenyl)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;trichloride (PubChem CID 173473159) has the molecular formula C68H61Cl3SiTi and a molecular weight of 1060.55 g/mol. Its IUPAC name is titanium(4+);tris(3,5-dibenzylphenyl)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;trichloride.

Molecular Properties

• Compound Name: titanium(4+);tris(3,5-dibenzylphenyl)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;trichloride
• PubChem CID: 173473159
• Molecular Formula: C68H61Cl3SiTi
• Molecular Weight: 1060.55 g/mol
• Exact Mass: 1058.31
• IUPAC Name: titanium(4+);tris(3,5-dibenzylphenyl)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;trichloride
• SMILES: CC(C)C1=CC[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/C68H61Si.3ClH.Ti/c1-51(2)67-34-21-35-68(67)69(64-45-58(36-52-22-9-3-10-23-52)42-59(46-64)37-53-24-11-4-12-25-53,65-47-60(38-54-26-13-5-14-27-54)43-61(48-65)39-55-28-15-6-16-29-55)66-49-62(40-56-30-17-7-18-31-56)44-63(50-66)41-57-32-19-8-20-33-57;;;;/h3-20,22-34,42-51H,21,36-41H2,1-2H3;3*1H;/q-1;;;;+4/p-3
• InChIKey: CXPQMHYRJLDKQN-UHFFFAOYSA-K
• XLogP: 4.97
• TPSA: 0.00 Ų
• Rotatable Bonds: 17
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	1060.55
LogP ≤ 5	4.97
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)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;trichloride?

The IUPAC name of titanium(4+);tris(3,5-dibenzylphenyl)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;trichloride (CID 173473159) is titanium(4+);tris(3,5-dibenzylphenyl)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;trichloride.

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

The canonical SMILES for titanium(4+);tris(3,5-dibenzylphenyl)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;trichloride is CC(C)C1=CC[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)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;trichloride?

The InChIKey is CXPQMHYRJLDKQN-UHFFFAOYSA-K. The full InChI is InChI=1S/C68H61Si.3ClH.Ti/c1-51(2)67-34-21-35-68(67)69(64-45-58(36-52-22-9-3-10-23-52)42-59(46-64)37-53-24-11-4-12-25-53,65-47-60(38-54-26-13-5-14-27-54)43-61(48-65)39-55-28-15-6-16-29-55)66-49-62(40-56-30-17-7-18-31-56)44-63(50-66)41-57-32-19-8-20-33-57;;;;/h3-20,22-34,42-51H,21,36-41H2,1-2H3;3*1H;/q-1;;;;+4/p-3.

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

titanium(4+);tris(3,5-dibenzylphenyl)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;trichloride has a molecular weight of 1060.55 g/mol, XLogP of 4.97, 17 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)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;trichloride is sourced from PubChem (CID 173473159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).