2,3,3a,4-tetrahydroinden-1-id-1-yl-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride

C36H43Cl3SiTi — CID 159527380

About 2,3,3a,4-tetrahydroinden-1-id-1-yl-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride

2,3,3a,4-tetrahydroinden-1-id-1-yl-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride (PubChem CID 159527380) has the molecular formula C36H43Cl3SiTi and a molecular weight of 658.05 g/mol. Its IUPAC name is 2,3,3a,4-tetrahydroinden-1-id-1-yl-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride.

Molecular Properties

• Compound Name: 2,3,3a,4-tetrahydroinden-1-id-1-yl-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride
• PubChem CID: 159527380
• Molecular Formula: C36H43Cl3SiTi
• Molecular Weight: 658.05 g/mol
• Exact Mass: 656.17
• IUPAC Name: 2,3,3a,4-tetrahydroinden-1-id-1-yl-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride
• SMILES: CC(C)c1cccc([Si](c2cccc(C(C)C)c2)(c2cccc(C(C)C)c2)[C-]2CCC3CC=CC=C23)c1.[Cl-].[Cl-].[Cl-].[Ti+4]
• InChI: InChI=1S/C36H43Si.3ClH.Ti/c1-25(2)29-13-9-16-32(22-29)37(33-17-10-14-30(23-33)26(3)4,34-18-11-15-31(24-34)27(5)6)36-21-20-28-12-7-8-19-35(28)36;;;;/h7-11,13-19,22-28H,12,20-21H2,1-6H3;3*1H;/q-1;;;;+4/p-3
• InChIKey: JSUCCSBDKMAQBX-UHFFFAOYSA-K
• XLogP: -1.05
• TPSA: 0.00 Ų
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.05
LogP ≤ 5	-1.05
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 2,3,3a,4-tetrahydroinden-1-id-1-yl-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride?

The IUPAC name of 2,3,3a,4-tetrahydroinden-1-id-1-yl-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride (CID 159527380) is 2,3,3a,4-tetrahydroinden-1-id-1-yl-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride.

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

The canonical SMILES for 2,3,3a,4-tetrahydroinden-1-id-1-yl-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride is CC(C)c1cccc([Si](c2cccc(C(C)C)c2)(c2cccc(C(C)C)c2)[C-]2CCC3CC=CC=C23)c1.[Cl-].[Cl-].[Cl-].[Ti+4].

What is the InChIKey of 2,3,3a,4-tetrahydroinden-1-id-1-yl-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride?

The InChIKey is JSUCCSBDKMAQBX-UHFFFAOYSA-K. The full InChI is InChI=1S/C36H43Si.3ClH.Ti/c1-25(2)29-13-9-16-32(22-29)37(33-17-10-14-30(23-33)26(3)4,34-18-11-15-31(24-34)27(5)6)36-21-20-28-12-7-8-19-35(28)36;;;;/h7-11,13-19,22-28H,12,20-21H2,1-6H3;3*1H;/q-1;;;;+4/p-3.

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

2,3,3a,4-tetrahydroinden-1-id-1-yl-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride has a molecular weight of 658.05 g/mol, XLogP of -1.05, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,3a,4-tetrahydroinden-1-id-1-yl-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride is sourced from PubChem (CID 159527380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).