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

C72H69Cl3SiTi — CID 173473156

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

titanium(4+);tris(3,5-dibenzyl-2-methylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride (PubChem CID 173473156) has the molecular formula C72H69Cl3SiTi and a molecular weight of 1116.66 g/mol. Its IUPAC name is titanium(4+);tris(3,5-dibenzyl-2-methylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride.

Molecular Properties

• Compound Name: titanium(4+);tris(3,5-dibenzyl-2-methylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride
• PubChem CID: 173473156
• Molecular Formula: C72H69Cl3SiTi
• Molecular Weight: 1116.66 g/mol
• Exact Mass: 1114.37
• IUPAC Name: titanium(4+);tris(3,5-dibenzyl-2-methylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride
• SMILES: CC1=[C-]C(C)([Si](c2cc(Cc3ccccc3)cc(Cc3ccccc3)c2C)(c2cc(Cc3ccccc3)cc(Cc3ccccc3)c2C)c2cc(Cc3ccccc3)cc(Cc3ccccc3)c2C)C(C)=C1C.[Cl-].[Cl-].[Cl-].[Ti+4]
• InChI: InChI=1S/C72H69Si.3ClH.Ti/c1-51-50-72(7,56(6)52(51)2)73(69-47-63(38-57-26-14-8-15-27-57)44-66(53(69)3)41-60-32-20-11-21-33-60,70-48-64(39-58-28-16-9-17-29-58)45-67(54(70)4)42-61-34-22-12-23-35-61)71-49-65(40-59-30-18-10-19-31-59)46-68(55(71)5)43-62-36-24-13-25-37-62;;;;/h8-37,44-49H,38-43H2,1-7H3;3*1H;/q-1;;;;+4/p-3
• InChIKey: LUDJHBXBLYVMFO-UHFFFAOYSA-K
• XLogP: 6.50
• TPSA: 0.00 Ų
• Rotatable Bonds: 16
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1116.66
LogP ≤ 5	6.50
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-dibenzyl-2-methylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride?

The IUPAC name of titanium(4+);tris(3,5-dibenzyl-2-methylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride (CID 173473156) is titanium(4+);tris(3,5-dibenzyl-2-methylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride.

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

The canonical SMILES for titanium(4+);tris(3,5-dibenzyl-2-methylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride is CC1=[C-]C(C)([Si](c2cc(Cc3ccccc3)cc(Cc3ccccc3)c2C)(c2cc(Cc3ccccc3)cc(Cc3ccccc3)c2C)c2cc(Cc3ccccc3)cc(Cc3ccccc3)c2C)C(C)=C1C.[Cl-].[Cl-].[Cl-].[Ti+4].

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

The InChIKey is LUDJHBXBLYVMFO-UHFFFAOYSA-K. The full InChI is InChI=1S/C72H69Si.3ClH.Ti/c1-51-50-72(7,56(6)52(51)2)73(69-47-63(38-57-26-14-8-15-27-57)44-66(53(69)3)41-60-32-20-11-21-33-60,70-48-64(39-58-28-16-9-17-29-58)45-67(54(70)4)42-61-34-22-12-23-35-61)71-49-65(40-59-30-18-10-19-31-59)46-68(55(71)5)43-62-36-24-13-25-37-62;;;;/h8-37,44-49H,38-43H2,1-7H3;3*1H;/q-1;;;;+4/p-3.

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

titanium(4+);tris(3,5-dibenzyl-2-methylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride has a molecular weight of 1116.66 g/mol, XLogP of 6.50, 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-dibenzyl-2-methylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride is sourced from PubChem (CID 173473156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).