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

C62H97Cl3SiTi — CID 160610557

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

titanium(4+);tris(3,5-dihexylphenyl)-(3-propan-2-ylcyclopenta-2,4-dien-1-yl)silane;trichloride (PubChem CID 160610557) has the molecular formula C62H97Cl3SiTi and a molecular weight of 1024.77 g/mol. Its IUPAC name is titanium(4+);tris(3,5-dihexylphenyl)-(3-propan-2-ylcyclopenta-2,4-dien-1-yl)silane;trichloride.

Molecular Properties

• Compound Name: titanium(4+);tris(3,5-dihexylphenyl)-(3-propan-2-ylcyclopenta-2,4-dien-1-yl)silane;trichloride
• PubChem CID: 160610557
• Molecular Formula: C62H97Cl3SiTi
• Molecular Weight: 1024.77 g/mol
• Exact Mass: 1022.59
• IUPAC Name: titanium(4+);tris(3,5-dihexylphenyl)-(3-propan-2-ylcyclopenta-2,4-dien-1-yl)silane;trichloride
• SMILES: CCCCCCc1cc(CCCCCC)cc([Si](c2cc(CCCCCC)cc(CCCCCC)c2)(c2cc(CCCCCC)cc(CCCCCC)c2)[c-]2ccc(C(C)C)c2)c1.[Cl-].[Cl-].[Cl-].[Ti+4]
• InChI: InChI=1S/C62H97Si.3ClH.Ti/c1-9-15-21-27-33-52-41-53(34-28-22-16-10-2)45-60(44-52)63(59-40-39-58(50-59)51(7)8,61-46-54(35-29-23-17-11-3)42-55(47-61)36-30-24-18-12-4)62-48-56(37-31-25-19-13-5)43-57(49-62)38-32-26-20-14-6;;;;/h39-51H,9-38H2,1-8H3;3*1H;/q-1;;;;+4/p-3
• InChIKey: SDCYODGIAKWOEN-UHFFFAOYSA-K
• XLogP: 7.65
• TPSA: 0.00 Ų
• Rotatable Bonds: 35
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1024.77
LogP ≤ 5	7.65
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 titanium(4+);tris(3,5-dihexylphenyl)-(3-propan-2-ylcyclopenta-2,4-dien-1-yl)silane;trichloride?

The IUPAC name of titanium(4+);tris(3,5-dihexylphenyl)-(3-propan-2-ylcyclopenta-2,4-dien-1-yl)silane;trichloride (CID 160610557) is titanium(4+);tris(3,5-dihexylphenyl)-(3-propan-2-ylcyclopenta-2,4-dien-1-yl)silane;trichloride.

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

The canonical SMILES for titanium(4+);tris(3,5-dihexylphenyl)-(3-propan-2-ylcyclopenta-2,4-dien-1-yl)silane;trichloride is CCCCCCc1cc(CCCCCC)cc([Si](c2cc(CCCCCC)cc(CCCCCC)c2)(c2cc(CCCCCC)cc(CCCCCC)c2)[c-]2ccc(C(C)C)c2)c1.[Cl-].[Cl-].[Cl-].[Ti+4].

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

The InChIKey is SDCYODGIAKWOEN-UHFFFAOYSA-K. The full InChI is InChI=1S/C62H97Si.3ClH.Ti/c1-9-15-21-27-33-52-41-53(34-28-22-16-10-2)45-60(44-52)63(59-40-39-58(50-59)51(7)8,61-46-54(35-29-23-17-11-3)42-55(47-61)36-30-24-18-12-4)62-48-56(37-31-25-19-13-5)43-57(49-62)38-32-26-20-14-6;;;;/h39-51H,9-38H2,1-8H3;3*1H;/q-1;;;;+4/p-3.

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

titanium(4+);tris(3,5-dihexylphenyl)-(3-propan-2-ylcyclopenta-2,4-dien-1-yl)silane;trichloride has a molecular weight of 1024.77 g/mol, XLogP of 7.65, 35 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for titanium(4+);tris(3,5-dihexylphenyl)-(3-propan-2-ylcyclopenta-2,4-dien-1-yl)silane;trichloride is sourced from PubChem (CID 160610557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).