(3,5-ditert-butylphenyl)-(3,5-diethylphenyl)-(3,5-dihexylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride

C51H75Cl3SiTi — CID 173474246

About (3,5-ditert-butylphenyl)-(3,5-diethylphenyl)-(3,5-dihexylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride

(3,5-ditert-butylphenyl)-(3,5-diethylphenyl)-(3,5-dihexylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride (PubChem CID 173474246) has the molecular formula C51H75Cl3SiTi and a molecular weight of 870.47 g/mol. Its IUPAC name is (3,5-ditert-butylphenyl)-(3,5-diethylphenyl)-(3,5-dihexylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride.

Molecular Properties

• Compound Name: (3,5-ditert-butylphenyl)-(3,5-diethylphenyl)-(3,5-dihexylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride
• PubChem CID: 173474246
• Molecular Formula: C51H75Cl3SiTi
• Molecular Weight: 870.47 g/mol
• Exact Mass: 868.42
• IUPAC Name: (3,5-ditert-butylphenyl)-(3,5-diethylphenyl)-(3,5-dihexylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride
• SMILES: CCCCCCc1cc(CCCCCC)cc([Si](c2cc(CC)cc(CC)c2)(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)C2(C)[C-]=C(C)C(C)=C2C)c1.[Cl-].[Cl-].[Cl-].[Ti+4]
• InChI: InChI=1S/C51H75Si.3ClH.Ti/c1-15-19-21-23-25-42-28-43(26-24-22-20-16-2)32-47(31-42)52(51(14)36-37(5)38(6)39(51)7,46-29-40(17-3)27-41(18-4)30-46)48-34-44(49(8,9)10)33-45(35-48)50(11,12)13;;;;/h27-35H,15-26H2,1-14H3;3*1H;/q-1;;;;+4/p-3
• InChIKey: AKJQNZXOIMZSOM-UHFFFAOYSA-K
• XLogP: 3.99
• TPSA: 0.00 Ų
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	870.47
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (3,5-ditert-butylphenyl)-(3,5-diethylphenyl)-(3,5-dihexylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride?

The IUPAC name of (3,5-ditert-butylphenyl)-(3,5-diethylphenyl)-(3,5-dihexylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride (CID 173474246) is (3,5-ditert-butylphenyl)-(3,5-diethylphenyl)-(3,5-dihexylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride.

What is the SMILES notation for (3,5-ditert-butylphenyl)-(3,5-diethylphenyl)-(3,5-dihexylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride?

The canonical SMILES for (3,5-ditert-butylphenyl)-(3,5-diethylphenyl)-(3,5-dihexylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride is CCCCCCc1cc(CCCCCC)cc([Si](c2cc(CC)cc(CC)c2)(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)C2(C)[C-]=C(C)C(C)=C2C)c1.[Cl-].[Cl-].[Cl-].[Ti+4].

What is the InChIKey of (3,5-ditert-butylphenyl)-(3,5-diethylphenyl)-(3,5-dihexylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride?

The InChIKey is AKJQNZXOIMZSOM-UHFFFAOYSA-K. The full InChI is InChI=1S/C51H75Si.3ClH.Ti/c1-15-19-21-23-25-42-28-43(26-24-22-20-16-2)32-47(31-42)52(51(14)36-37(5)38(6)39(51)7,46-29-40(17-3)27-41(18-4)30-46)48-34-44(49(8,9)10)33-45(35-48)50(11,12)13;;;;/h27-35H,15-26H2,1-14H3;3*1H;/q-1;;;;+4/p-3.

What are the key properties of (3,5-ditert-butylphenyl)-(3,5-diethylphenyl)-(3,5-dihexylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride?

(3,5-ditert-butylphenyl)-(3,5-diethylphenyl)-(3,5-dihexylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride has a molecular weight of 870.47 g/mol, XLogP of 3.99, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (3,5-ditert-butylphenyl)-(3,5-diethylphenyl)-(3,5-dihexylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride is sourced from PubChem (CID 173474246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).