2,3,3a,4-tetrahydroinden-1-id-1-yl-tris(3,5-ditert-butylphenyl)silane;titanium(4+);trichloride

C51H73Cl3SiTi — CID 157263207

About 2,3,3a,4-tetrahydroinden-1-id-1-yl-tris(3,5-ditert-butylphenyl)silane;titanium(4+);trichloride

2,3,3a,4-tetrahydroinden-1-id-1-yl-tris(3,5-ditert-butylphenyl)silane;titanium(4+);trichloride (PubChem CID 157263207) has the molecular formula C51H73Cl3SiTi and a molecular weight of 868.46 g/mol. Its IUPAC name is 2,3,3a,4-tetrahydroinden-1-id-1-yl-tris(3,5-ditert-butylphenyl)silane;titanium(4+);trichloride.

Molecular Properties

• Compound Name: 2,3,3a,4-tetrahydroinden-1-id-1-yl-tris(3,5-ditert-butylphenyl)silane;titanium(4+);trichloride
• PubChem CID: 157263207
• Molecular Formula: C51H73Cl3SiTi
• Molecular Weight: 868.46 g/mol
• Exact Mass: 866.40
• IUPAC Name: 2,3,3a,4-tetrahydroinden-1-id-1-yl-tris(3,5-ditert-butylphenyl)silane;titanium(4+);trichloride
• SMILES: CC(C)(C)c1cc(C(C)(C)C)cc([Si](c2cc(C(C)(C)C)cc(C(C)(C)C)c2)(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)[C-]2CCC3CC=CC=C23)c1.[Cl-].[Cl-].[Cl-].[Ti+4]
• InChI: InChI=1S/C51H73Si.3ClH.Ti/c1-46(2,3)35-25-36(47(4,5)6)29-41(28-35)52(45-24-23-34-21-19-20-22-44(34)45,42-30-37(48(7,8)9)26-38(31-42)49(10,11)12)43-32-39(50(13,14)15)27-40(33-43)51(16,17)18;;;;/h19-20,22,25-34H,21,23-24H2,1-18H3;3*1H;/q-1;;;;+4/p-3
• InChIKey: JYLKJOFLQYABGX-UHFFFAOYSA-K
• XLogP: 3.36
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	868.46
LogP ≤ 5	3.36
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(3,5-ditert-butylphenyl)silane;titanium(4+);trichloride?

The IUPAC name of 2,3,3a,4-tetrahydroinden-1-id-1-yl-tris(3,5-ditert-butylphenyl)silane;titanium(4+);trichloride (CID 157263207) is 2,3,3a,4-tetrahydroinden-1-id-1-yl-tris(3,5-ditert-butylphenyl)silane;titanium(4+);trichloride.

What is the SMILES notation for 2,3,3a,4-tetrahydroinden-1-id-1-yl-tris(3,5-ditert-butylphenyl)silane;titanium(4+);trichloride?

The canonical SMILES for 2,3,3a,4-tetrahydroinden-1-id-1-yl-tris(3,5-ditert-butylphenyl)silane;titanium(4+);trichloride is CC(C)(C)c1cc(C(C)(C)C)cc([Si](c2cc(C(C)(C)C)cc(C(C)(C)C)c2)(c2cc(C(C)(C)C)cc(C(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(3,5-ditert-butylphenyl)silane;titanium(4+);trichloride?

The InChIKey is JYLKJOFLQYABGX-UHFFFAOYSA-K. The full InChI is InChI=1S/C51H73Si.3ClH.Ti/c1-46(2,3)35-25-36(47(4,5)6)29-41(28-35)52(45-24-23-34-21-19-20-22-44(34)45,42-30-37(48(7,8)9)26-38(31-42)49(10,11)12)43-32-39(50(13,14)15)27-40(33-43)51(16,17)18;;;;/h19-20,22,25-34H,21,23-24H2,1-18H3;3*1H;/q-1;;;;+4/p-3.

What are the key properties of 2,3,3a,4-tetrahydroinden-1-id-1-yl-tris(3,5-ditert-butylphenyl)silane;titanium(4+);trichloride?

2,3,3a,4-tetrahydroinden-1-id-1-yl-tris(3,5-ditert-butylphenyl)silane;titanium(4+);trichloride has a molecular weight of 868.46 g/mol, XLogP of 3.36, 4 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(3,5-ditert-butylphenyl)silane;titanium(4+);trichloride is sourced from PubChem (CID 157263207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).