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

C37H47Cl3SiTi — CID 173383402

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

titanium(4+);tris(3,5-diethylphenyl)-(2,4-dimethylcyclopenta-1,3-dien-1-yl)silane;trichloride (PubChem CID 173383402) has the molecular formula C37H47Cl3SiTi and a molecular weight of 674.09 g/mol. Its IUPAC name is titanium(4+);tris(3,5-diethylphenyl)-(2,4-dimethylcyclopenta-1,3-dien-1-yl)silane;trichloride.

Molecular Properties

• Compound Name: titanium(4+);tris(3,5-diethylphenyl)-(2,4-dimethylcyclopenta-1,3-dien-1-yl)silane;trichloride
• PubChem CID: 173383402
• Molecular Formula: C37H47Cl3SiTi
• Molecular Weight: 674.09 g/mol
• Exact Mass: 672.20
• IUPAC Name: titanium(4+);tris(3,5-diethylphenyl)-(2,4-dimethylcyclopenta-1,3-dien-1-yl)silane;trichloride
• SMILES: CCc1cc(CC)cc([Si](C2=C(C)[C-]=C(C)C2)(c2cc(CC)cc(CC)c2)c2cc(CC)cc(CC)c2)c1.[Cl-].[Cl-].[Cl-].[Ti+4]
• InChI: InChI=1S/C37H47Si.3ClH.Ti/c1-9-28-17-29(10-2)21-34(20-28)38(37-16-26(7)15-27(37)8,35-22-30(11-3)18-31(12-4)23-35)36-24-32(13-5)19-33(14-6)25-36;;;;/h17-25H,9-14,16H2,1-8H3;3*1H;/q-1;;;;+4/p-3
• InChIKey: KWHGXMOLRVRTRL-UHFFFAOYSA-K
• XLogP: -1.45
• TPSA: 0.00 Ų
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.09
LogP ≤ 5	-1.45
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-diethylphenyl)-(2,4-dimethylcyclopenta-1,3-dien-1-yl)silane;trichloride?

The IUPAC name of titanium(4+);tris(3,5-diethylphenyl)-(2,4-dimethylcyclopenta-1,3-dien-1-yl)silane;trichloride (CID 173383402) is titanium(4+);tris(3,5-diethylphenyl)-(2,4-dimethylcyclopenta-1,3-dien-1-yl)silane;trichloride.

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

The canonical SMILES for titanium(4+);tris(3,5-diethylphenyl)-(2,4-dimethylcyclopenta-1,3-dien-1-yl)silane;trichloride is CCc1cc(CC)cc([Si](C2=C(C)[C-]=C(C)C2)(c2cc(CC)cc(CC)c2)c2cc(CC)cc(CC)c2)c1.[Cl-].[Cl-].[Cl-].[Ti+4].

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

The InChIKey is KWHGXMOLRVRTRL-UHFFFAOYSA-K. The full InChI is InChI=1S/C37H47Si.3ClH.Ti/c1-9-28-17-29(10-2)21-34(20-28)38(37-16-26(7)15-27(37)8,35-22-30(11-3)18-31(12-4)23-35)36-24-32(13-5)19-33(14-6)25-36;;;;/h17-25H,9-14,16H2,1-8H3;3*1H;/q-1;;;;+4/p-3.

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

titanium(4+);tris(3,5-diethylphenyl)-(2,4-dimethylcyclopenta-1,3-dien-1-yl)silane;trichloride has a molecular weight of 674.09 g/mol, XLogP of -1.45, 10 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-diethylphenyl)-(2,4-dimethylcyclopenta-1,3-dien-1-yl)silane;trichloride is sourced from PubChem (CID 173383402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).