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

C36H45Cl3SiTi — CID 173463807

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

titanium(4+);tris(3-propan-2-ylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;trichloride (PubChem CID 173463807) has the molecular formula C36H45Cl3SiTi and a molecular weight of 660.07 g/mol. Its IUPAC name is titanium(4+);tris(3-propan-2-ylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;trichloride.

Molecular Properties

• Compound Name: titanium(4+);tris(3-propan-2-ylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;trichloride
• PubChem CID: 173463807
• Molecular Formula: C36H45Cl3SiTi
• Molecular Weight: 660.07 g/mol
• Exact Mass: 658.18
• IUPAC Name: titanium(4+);tris(3-propan-2-ylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;trichloride
• SMILES: Cc1c(C)c([Si](c2cccc(C(C)C)c2)(c2cccc(C(C)C)c2)c2cccc(C(C)C)c2)[c-](C)c1C.[Cl-].[Cl-].[Cl-].[Ti+4]
• InChI: InChI=1S/C36H45Si.3ClH.Ti/c1-23(2)30-14-11-17-33(20-30)37(34-18-12-15-31(21-34)24(3)4,35-19-13-16-32(22-35)25(5)6)36-28(9)26(7)27(8)29(36)10;;;;/h11-25H,1-10H3;3*1H;/q-1;;;;+4/p-3
• InChIKey: OUAKPBRCNWDYNR-UHFFFAOYSA-K
• XLogP: -1.60
• TPSA: 0.00 Ų
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.07
LogP ≤ 5	-1.60
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-propan-2-ylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;trichloride?

The IUPAC name of titanium(4+);tris(3-propan-2-ylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;trichloride (CID 173463807) is titanium(4+);tris(3-propan-2-ylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;trichloride.

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

The canonical SMILES for titanium(4+);tris(3-propan-2-ylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;trichloride is Cc1c(C)c([Si](c2cccc(C(C)C)c2)(c2cccc(C(C)C)c2)c2cccc(C(C)C)c2)[c-](C)c1C.[Cl-].[Cl-].[Cl-].[Ti+4].

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

The InChIKey is OUAKPBRCNWDYNR-UHFFFAOYSA-K. The full InChI is InChI=1S/C36H45Si.3ClH.Ti/c1-23(2)30-14-11-17-33(20-30)37(34-18-12-15-31(21-34)24(3)4,35-19-13-16-32(22-35)25(5)6)36-28(9)26(7)27(8)29(36)10;;;;/h11-25H,1-10H3;3*1H;/q-1;;;;+4/p-3.

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

titanium(4+);tris(3-propan-2-ylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;trichloride has a molecular weight of 660.07 g/mol, XLogP of -1.60, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for titanium(4+);tris(3-propan-2-ylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;trichloride is sourced from PubChem (CID 173463807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).