(5-tert-butylcyclopenta-1,4-dien-1-yl)-(3,5-ditert-butylphenyl)-(3,5-diethylphenyl)-(3,5-dimethylphenyl)silane;titanium(4+);trichloride

C41H55Cl3SiTi — CID 173473569

About (5-tert-butylcyclopenta-1,4-dien-1-yl)-(3,5-ditert-butylphenyl)-(3,5-diethylphenyl)-(3,5-dimethylphenyl)silane;titanium(4+);trichloride

(5-tert-butylcyclopenta-1,4-dien-1-yl)-(3,5-ditert-butylphenyl)-(3,5-diethylphenyl)-(3,5-dimethylphenyl)silane;titanium(4+);trichloride (PubChem CID 173473569) has the molecular formula C41H55Cl3SiTi and a molecular weight of 730.20 g/mol. Its IUPAC name is (5-tert-butylcyclopenta-1,4-dien-1-yl)-(3,5-ditert-butylphenyl)-(3,5-diethylphenyl)-(3,5-dimethylphenyl)silane;titanium(4+);trichloride.

Molecular Properties

• Compound Name: (5-tert-butylcyclopenta-1,4-dien-1-yl)-(3,5-ditert-butylphenyl)-(3,5-diethylphenyl)-(3,5-dimethylphenyl)silane;titanium(4+);trichloride
• PubChem CID: 173473569
• Molecular Formula: C41H55Cl3SiTi
• Molecular Weight: 730.20 g/mol
• Exact Mass: 728.26
• IUPAC Name: (5-tert-butylcyclopenta-1,4-dien-1-yl)-(3,5-ditert-butylphenyl)-(3,5-diethylphenyl)-(3,5-dimethylphenyl)silane;titanium(4+);trichloride
• SMILES: CCc1cc(CC)cc([Si](C2=[C-]CC=C2C(C)(C)C)(c2cc(C)cc(C)c2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1.[Cl-].[Cl-].[Cl-].[Ti+4]
• InChI: InChI=1S/C41H55Si.3ClH.Ti/c1-14-30-22-31(15-2)24-35(23-30)42(34-20-28(3)19-29(4)21-34,38-18-16-17-37(38)41(11,12)13)36-26-32(39(5,6)7)25-33(27-36)40(8,9)10;;;;/h17,19-27H,14-16H2,1-13H3;3*1H;/q-1;;;;+4/p-3
• InChIKey: QDDVQIDCAXSJTJ-UHFFFAOYSA-K
• XLogP: 0.15
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	730.20
LogP ≤ 5	0.15
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 (5-tert-butylcyclopenta-1,4-dien-1-yl)-(3,5-ditert-butylphenyl)-(3,5-diethylphenyl)-(3,5-dimethylphenyl)silane;titanium(4+);trichloride?

The IUPAC name of (5-tert-butylcyclopenta-1,4-dien-1-yl)-(3,5-ditert-butylphenyl)-(3,5-diethylphenyl)-(3,5-dimethylphenyl)silane;titanium(4+);trichloride (CID 173473569) is (5-tert-butylcyclopenta-1,4-dien-1-yl)-(3,5-ditert-butylphenyl)-(3,5-diethylphenyl)-(3,5-dimethylphenyl)silane;titanium(4+);trichloride.

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

The canonical SMILES for (5-tert-butylcyclopenta-1,4-dien-1-yl)-(3,5-ditert-butylphenyl)-(3,5-diethylphenyl)-(3,5-dimethylphenyl)silane;titanium(4+);trichloride is CCc1cc(CC)cc([Si](C2=[C-]CC=C2C(C)(C)C)(c2cc(C)cc(C)c2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1.[Cl-].[Cl-].[Cl-].[Ti+4].

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

The InChIKey is QDDVQIDCAXSJTJ-UHFFFAOYSA-K. The full InChI is InChI=1S/C41H55Si.3ClH.Ti/c1-14-30-22-31(15-2)24-35(23-30)42(34-20-28(3)19-29(4)21-34,38-18-16-17-37(38)41(11,12)13)36-26-32(39(5,6)7)25-33(27-36)40(8,9)10;;;;/h17,19-27H,14-16H2,1-13H3;3*1H;/q-1;;;;+4/p-3.

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

(5-tert-butylcyclopenta-1,4-dien-1-yl)-(3,5-ditert-butylphenyl)-(3,5-diethylphenyl)-(3,5-dimethylphenyl)silane;titanium(4+);trichloride has a molecular weight of 730.20 g/mol, XLogP of 0.15, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (5-tert-butylcyclopenta-1,4-dien-1-yl)-(3,5-ditert-butylphenyl)-(3,5-diethylphenyl)-(3,5-dimethylphenyl)silane;titanium(4+);trichloride is sourced from PubChem (CID 173473569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).