titanium(4+);tris[3,5-di(propan-2-yl)phenyl]-(3-propylcyclopenta-1,3-dien-1-yl)silane;trichloride

C44H61Cl3SiTi — CID 173383941

About titanium(4+);tris[3,5-di(propan-2-yl)phenyl]-(3-propylcyclopenta-1,3-dien-1-yl)silane;trichloride

titanium(4+);tris[3,5-di(propan-2-yl)phenyl]-(3-propylcyclopenta-1,3-dien-1-yl)silane;trichloride (PubChem CID 173383941) has the molecular formula C44H61Cl3SiTi and a molecular weight of 772.28 g/mol. Its IUPAC name is titanium(4+);tris[3,5-di(propan-2-yl)phenyl]-(3-propylcyclopenta-1,3-dien-1-yl)silane;trichloride.

Molecular Properties

• Compound Name: titanium(4+);tris[3,5-di(propan-2-yl)phenyl]-(3-propylcyclopenta-1,3-dien-1-yl)silane;trichloride
• PubChem CID: 173383941
• Molecular Formula: C44H61Cl3SiTi
• Molecular Weight: 772.28 g/mol
• Exact Mass: 770.31
• IUPAC Name: titanium(4+);tris[3,5-di(propan-2-yl)phenyl]-(3-propylcyclopenta-1,3-dien-1-yl)silane;trichloride
• SMILES: CCCC1=CCC([Si](c2cc(C(C)C)cc(C(C)C)c2)(c2cc(C(C)C)cc(C(C)C)c2)c2cc(C(C)C)cc(C(C)C)c2)=[C-]1.[Cl-].[Cl-].[Cl-].[Ti+4]
• InChI: InChI=1S/C44H61Si.3ClH.Ti/c1-14-15-34-16-17-41(18-34)45(42-22-35(28(2)3)19-36(23-42)29(4)5,43-24-37(30(6)7)20-38(25-43)31(8)9)44-26-39(32(10)11)21-40(27-44)33(12)13;;;;/h16,19-33H,14-15,17H2,1-13H3;3*1H;/q-1;;;;+4/p-3
• InChIKey: FWIQLTCJNPKPIT-UHFFFAOYSA-K
• XLogP: 2.31
• TPSA: 0.00 Ų
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	772.28
LogP ≤ 5	2.31
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 titanium(4+);tris[3,5-di(propan-2-yl)phenyl]-(3-propylcyclopenta-1,3-dien-1-yl)silane;trichloride?

The IUPAC name of titanium(4+);tris[3,5-di(propan-2-yl)phenyl]-(3-propylcyclopenta-1,3-dien-1-yl)silane;trichloride (CID 173383941) is titanium(4+);tris[3,5-di(propan-2-yl)phenyl]-(3-propylcyclopenta-1,3-dien-1-yl)silane;trichloride.

What is the SMILES notation for titanium(4+);tris[3,5-di(propan-2-yl)phenyl]-(3-propylcyclopenta-1,3-dien-1-yl)silane;trichloride?

The canonical SMILES for titanium(4+);tris[3,5-di(propan-2-yl)phenyl]-(3-propylcyclopenta-1,3-dien-1-yl)silane;trichloride is CCCC1=CCC([Si](c2cc(C(C)C)cc(C(C)C)c2)(c2cc(C(C)C)cc(C(C)C)c2)c2cc(C(C)C)cc(C(C)C)c2)=[C-]1.[Cl-].[Cl-].[Cl-].[Ti+4].

What is the InChIKey of titanium(4+);tris[3,5-di(propan-2-yl)phenyl]-(3-propylcyclopenta-1,3-dien-1-yl)silane;trichloride?

The InChIKey is FWIQLTCJNPKPIT-UHFFFAOYSA-K. The full InChI is InChI=1S/C44H61Si.3ClH.Ti/c1-14-15-34-16-17-41(18-34)45(42-22-35(28(2)3)19-36(23-42)29(4)5,43-24-37(30(6)7)20-38(25-43)31(8)9)44-26-39(32(10)11)21-40(27-44)33(12)13;;;;/h16,19-33H,14-15,17H2,1-13H3;3*1H;/q-1;;;;+4/p-3.

What are the key properties of titanium(4+);tris[3,5-di(propan-2-yl)phenyl]-(3-propylcyclopenta-1,3-dien-1-yl)silane;trichloride?

titanium(4+);tris[3,5-di(propan-2-yl)phenyl]-(3-propylcyclopenta-1,3-dien-1-yl)silane;trichloride has a molecular weight of 772.28 g/mol, XLogP of 2.31, 12 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-di(propan-2-yl)phenyl]-(3-propylcyclopenta-1,3-dien-1-yl)silane;trichloride is sourced from PubChem (CID 173383941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).