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

C39H51Cl3SiTi — CID 173383810

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

titanium(4+);tris(4-butylphenyl)-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride (PubChem CID 173383810) has the molecular formula C39H51Cl3SiTi and a molecular weight of 702.15 g/mol. Its IUPAC name is titanium(4+);tris(4-butylphenyl)-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride.

Molecular Properties

• Compound Name: titanium(4+);tris(4-butylphenyl)-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride
• PubChem CID: 173383810
• Molecular Formula: C39H51Cl3SiTi
• Molecular Weight: 702.15 g/mol
• Exact Mass: 700.23
• IUPAC Name: titanium(4+);tris(4-butylphenyl)-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride
• SMILES: CCCCc1ccc([Si](c2ccc(CCCC)cc2)(c2ccc(CCCC)cc2)[c-]2c(C)c(C)c(C)c2C)cc1.[Cl-].[Cl-].[Cl-].[Ti+4]
• InChI: InChI=1S/C39H51Si.3ClH.Ti/c1-8-11-14-33-17-23-36(24-18-33)40(39-31(6)29(4)30(5)32(39)7,37-25-19-34(20-26-37)15-12-9-2)38-27-21-35(22-28-38)16-13-10-3;;;;/h17-28H,8-16H2,1-7H3;3*1H;/q-1;;;;+4/p-3
• InChIKey: RUAAWDOLVZPEGX-UHFFFAOYSA-K
• XLogP: -0.95
• TPSA: 0.00 Ų
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.15
LogP ≤ 5	-0.95
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(4-butylphenyl)-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride?

The IUPAC name of titanium(4+);tris(4-butylphenyl)-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride (CID 173383810) is titanium(4+);tris(4-butylphenyl)-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride.

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

The canonical SMILES for titanium(4+);tris(4-butylphenyl)-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride is CCCCc1ccc([Si](c2ccc(CCCC)cc2)(c2ccc(CCCC)cc2)[c-]2c(C)c(C)c(C)c2C)cc1.[Cl-].[Cl-].[Cl-].[Ti+4].

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

The InChIKey is RUAAWDOLVZPEGX-UHFFFAOYSA-K. The full InChI is InChI=1S/C39H51Si.3ClH.Ti/c1-8-11-14-33-17-23-36(24-18-33)40(39-31(6)29(4)30(5)32(39)7,37-25-19-34(20-26-37)15-12-9-2)38-27-21-35(22-28-38)16-13-10-3;;;;/h17-28H,8-16H2,1-7H3;3*1H;/q-1;;;;+4/p-3.

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

titanium(4+);tris(4-butylphenyl)-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride has a molecular weight of 702.15 g/mol, XLogP of -0.95, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for titanium(4+);tris(4-butylphenyl)-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride is sourced from PubChem (CID 173383810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).