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

C84H69Cl3SiTi — CID 173473363

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

titanium(4+);tris(5-methyl-2,3,4-triphenylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride (PubChem CID 173473363) has the molecular formula C84H69Cl3SiTi and a molecular weight of 1260.79 g/mol. Its IUPAC name is titanium(4+);tris(5-methyl-2,3,4-triphenylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride.

Molecular Properties

• Compound Name: titanium(4+);tris(5-methyl-2,3,4-triphenylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride
• PubChem CID: 173473363
• Molecular Formula: C84H69Cl3SiTi
• Molecular Weight: 1260.79 g/mol
• Exact Mass: 1258.37
• IUPAC Name: titanium(4+);tris(5-methyl-2,3,4-triphenylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride
• SMILES: CC1=[C-]C(C)([Si](c2cc(C)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)(c2cc(C)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)c2cc(C)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)C(C)=C1C.[Cl-].[Cl-].[Cl-].[Ti+4]
• InChI: InChI=1S/C84H69Si.3ClH.Ti/c1-57-53-72(78(66-41-23-11-24-42-66)81(69-47-29-14-30-48-69)75(57)63-35-17-8-18-36-63)85(84(7)56-60(4)61(5)62(84)6,73-54-58(2)76(64-37-19-9-20-38-64)82(70-49-31-15-32-50-70)79(73)67-43-25-12-26-44-67)74-55-59(3)77(65-39-21-10-22-40-65)83(71-51-33-16-34-52-71)80(74)68-45-27-13-28-46-68;;;;/h8-55H,1-7H3;3*1H;/q-1;;;;+4/p-3
• InChIKey: XXXXCWPPBAVDEA-UHFFFAOYSA-K
• XLogP: 11.95
• TPSA: 0.00 Ų
• Rotatable Bonds: 13
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1260.79
LogP ≤ 5	11.95
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-2,3,4-triphenylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride?

The IUPAC name of titanium(4+);tris(5-methyl-2,3,4-triphenylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride (CID 173473363) is titanium(4+);tris(5-methyl-2,3,4-triphenylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride.

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

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

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

The InChIKey is XXXXCWPPBAVDEA-UHFFFAOYSA-K. The full InChI is InChI=1S/C84H69Si.3ClH.Ti/c1-57-53-72(78(66-41-23-11-24-42-66)81(69-47-29-14-30-48-69)75(57)63-35-17-8-18-36-63)85(84(7)56-60(4)61(5)62(84)6,73-54-58(2)76(64-37-19-9-20-38-64)82(70-49-31-15-32-50-70)79(73)67-43-25-12-26-44-67)74-55-59(3)77(65-39-21-10-22-40-65)83(71-51-33-16-34-52-71)80(74)68-45-27-13-28-46-68;;;;/h8-55H,1-7H3;3*1H;/q-1;;;;+4/p-3.

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

titanium(4+);tris(5-methyl-2,3,4-triphenylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride has a molecular weight of 1260.79 g/mol, XLogP of 11.95, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for titanium(4+);tris(5-methyl-2,3,4-triphenylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride is sourced from PubChem (CID 173473363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).