(5-benzylcyclopenta-1,4-dien-1-yl)-butyl-methyl-(2,4,6-trimethylphenyl)silane;titanium(4+);trichloride

C26H33Cl3SiTi — CID 173384627

About (5-benzylcyclopenta-1,4-dien-1-yl)-butyl-methyl-(2,4,6-trimethylphenyl)silane;titanium(4+);trichloride

(5-benzylcyclopenta-1,4-dien-1-yl)-butyl-methyl-(2,4,6-trimethylphenyl)silane;titanium(4+);trichloride (PubChem CID 173384627) has the molecular formula C26H33Cl3SiTi and a molecular weight of 527.86 g/mol. Its IUPAC name is (5-benzylcyclopenta-1,4-dien-1-yl)-butyl-methyl-(2,4,6-trimethylphenyl)silane;titanium(4+);trichloride.

Molecular Properties

• Compound Name: (5-benzylcyclopenta-1,4-dien-1-yl)-butyl-methyl-(2,4,6-trimethylphenyl)silane;titanium(4+);trichloride
• PubChem CID: 173384627
• Molecular Formula: C26H33Cl3SiTi
• Molecular Weight: 527.86 g/mol
• Exact Mass: 526.09
• IUPAC Name: (5-benzylcyclopenta-1,4-dien-1-yl)-butyl-methyl-(2,4,6-trimethylphenyl)silane;titanium(4+);trichloride
• SMILES: CCCC[Si](C)(C1=[C-]CC=C1Cc1ccccc1)c1c(C)cc(C)cc1C.[Cl-].[Cl-].[Cl-].[Ti+4]
• InChI: InChI=1S/C26H33Si.3ClH.Ti/c1-6-7-16-27(5,26-21(3)17-20(2)18-22(26)4)25-15-11-14-24(25)19-23-12-9-8-10-13-23;;;;/h8-10,12-14,17-18H,6-7,11,16,19H2,1-5H3;3*1H;/q-1;;;;+4/p-3
• InChIKey: GSKOZHHSBPQMFW-UHFFFAOYSA-K
• XLogP: -2.45
• TPSA: 0.00 Ų
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.86
LogP ≤ 5	-2.45
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'}

Frequently Asked Questions

What is the IUPAC name of (5-benzylcyclopenta-1,4-dien-1-yl)-butyl-methyl-(2,4,6-trimethylphenyl)silane;titanium(4+);trichloride?

The IUPAC name of (5-benzylcyclopenta-1,4-dien-1-yl)-butyl-methyl-(2,4,6-trimethylphenyl)silane;titanium(4+);trichloride (CID 173384627) is (5-benzylcyclopenta-1,4-dien-1-yl)-butyl-methyl-(2,4,6-trimethylphenyl)silane;titanium(4+);trichloride.

What is the SMILES notation for (5-benzylcyclopenta-1,4-dien-1-yl)-butyl-methyl-(2,4,6-trimethylphenyl)silane;titanium(4+);trichloride?

The canonical SMILES for (5-benzylcyclopenta-1,4-dien-1-yl)-butyl-methyl-(2,4,6-trimethylphenyl)silane;titanium(4+);trichloride is CCCC[Si](C)(C1=[C-]CC=C1Cc1ccccc1)c1c(C)cc(C)cc1C.[Cl-].[Cl-].[Cl-].[Ti+4].

What is the InChIKey of (5-benzylcyclopenta-1,4-dien-1-yl)-butyl-methyl-(2,4,6-trimethylphenyl)silane;titanium(4+);trichloride?

The InChIKey is GSKOZHHSBPQMFW-UHFFFAOYSA-K. The full InChI is InChI=1S/C26H33Si.3ClH.Ti/c1-6-7-16-27(5,26-21(3)17-20(2)18-22(26)4)25-15-11-14-24(25)19-23-12-9-8-10-13-23;;;;/h8-10,12-14,17-18H,6-7,11,16,19H2,1-5H3;3*1H;/q-1;;;;+4/p-3.

What are the key properties of (5-benzylcyclopenta-1,4-dien-1-yl)-butyl-methyl-(2,4,6-trimethylphenyl)silane;titanium(4+);trichloride?

(5-benzylcyclopenta-1,4-dien-1-yl)-butyl-methyl-(2,4,6-trimethylphenyl)silane;titanium(4+);trichloride has a molecular weight of 527.86 g/mol, XLogP of -2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (5-benzylcyclopenta-1,4-dien-1-yl)-butyl-methyl-(2,4,6-trimethylphenyl)silane;titanium(4+);trichloride is sourced from PubChem (CID 173384627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).