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

C51H51Cl3SiTi — CID 173474161

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

titanium(4+);tris(2,3-dimethyl-4-phenylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride (PubChem CID 173474161) has the molecular formula C51H51Cl3SiTi and a molecular weight of 846.28 g/mol. Its IUPAC name is titanium(4+);tris(2,3-dimethyl-4-phenylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride.

Molecular Properties

• Compound Name: titanium(4+);tris(2,3-dimethyl-4-phenylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride
• PubChem CID: 173474161
• Molecular Formula: C51H51Cl3SiTi
• Molecular Weight: 846.28 g/mol
• Exact Mass: 844.23
• IUPAC Name: titanium(4+);tris(2,3-dimethyl-4-phenylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride
• SMILES: CC1=[C-]C(C)([Si](c2ccc(-c3ccccc3)c(C)c2C)(c2ccc(-c3ccccc3)c(C)c2C)c2ccc(-c3ccccc3)c(C)c2C)C(C)=C1C.[Cl-].[Cl-].[Cl-].[Ti+4]
• InChI: InChI=1S/C51H51Si.3ClH.Ti/c1-33-32-51(10,41(9)34(33)2)52(48-29-26-45(35(3)38(48)6)42-20-14-11-15-21-42,49-30-27-46(36(4)39(49)7)43-22-16-12-17-23-43)50-31-28-47(37(5)40(50)8)44-24-18-13-19-25-44;;;;/h11-31H,1-10H3;3*1H;/q-1;;;;+4/p-3
• InChIKey: LAEKPDYEESUMNF-UHFFFAOYSA-K
• XLogP: 2.88
• TPSA: 0.00 Ų
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	846.28
LogP ≤ 5	2.88
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(2,3-dimethyl-4-phenylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride?

The IUPAC name of titanium(4+);tris(2,3-dimethyl-4-phenylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride (CID 173474161) is titanium(4+);tris(2,3-dimethyl-4-phenylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride.

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

The canonical SMILES for titanium(4+);tris(2,3-dimethyl-4-phenylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride is CC1=[C-]C(C)([Si](c2ccc(-c3ccccc3)c(C)c2C)(c2ccc(-c3ccccc3)c(C)c2C)c2ccc(-c3ccccc3)c(C)c2C)C(C)=C1C.[Cl-].[Cl-].[Cl-].[Ti+4].

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

The InChIKey is LAEKPDYEESUMNF-UHFFFAOYSA-K. The full InChI is InChI=1S/C51H51Si.3ClH.Ti/c1-33-32-51(10,41(9)34(33)2)52(48-29-26-45(35(3)38(48)6)42-20-14-11-15-21-42,49-30-27-46(36(4)39(49)7)43-22-16-12-17-23-43)50-31-28-47(37(5)40(50)8)44-24-18-13-19-25-44;;;;/h11-31H,1-10H3;3*1H;/q-1;;;;+4/p-3.

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

titanium(4+);tris(2,3-dimethyl-4-phenylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride has a molecular weight of 846.28 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for titanium(4+);tris(2,3-dimethyl-4-phenylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride is sourced from PubChem (CID 173474161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).