bis(3,5-dibutylphenyl)-(3,5-dimethylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride

C45H63Cl3SiTi — CID 173474340

About bis(3,5-dibutylphenyl)-(3,5-dimethylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride

bis(3,5-dibutylphenyl)-(3,5-dimethylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride (PubChem CID 173474340) has the molecular formula C45H63Cl3SiTi and a molecular weight of 786.31 g/mol. Its IUPAC name is bis(3,5-dibutylphenyl)-(3,5-dimethylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride.

Molecular Properties

• Compound Name: bis(3,5-dibutylphenyl)-(3,5-dimethylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride
• PubChem CID: 173474340
• Molecular Formula: C45H63Cl3SiTi
• Molecular Weight: 786.31 g/mol
• Exact Mass: 784.32
• IUPAC Name: bis(3,5-dibutylphenyl)-(3,5-dimethylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride
• SMILES: CCCCc1cc(CCCC)cc([Si](c2cc(C)cc(C)c2)(c2cc(CCCC)cc(CCCC)c2)C2(C)[C-]=C(C)C(C)=C2C)c1.[Cl-].[Cl-].[Cl-].[Ti+4]
• InChI: InChI=1S/C45H63Si.3ClH.Ti/c1-11-15-19-38-26-39(20-16-12-2)29-43(28-38)46(42-24-33(5)23-34(6)25-42,45(10)32-35(7)36(8)37(45)9)44-30-40(21-17-13-3)27-41(31-44)22-18-14-4;;;;/h23-31H,11-22H2,1-10H3;3*1H;/q-1;;;;+4/p-3
• InChIKey: ZHYNZJGKWAQNEK-UHFFFAOYSA-K
• XLogP: 2.01
• TPSA: 0.00 Ų
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	786.31
LogP ≤ 5	2.01
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 bis(3,5-dibutylphenyl)-(3,5-dimethylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride?

The IUPAC name of bis(3,5-dibutylphenyl)-(3,5-dimethylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride (CID 173474340) is bis(3,5-dibutylphenyl)-(3,5-dimethylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride.

What is the SMILES notation for bis(3,5-dibutylphenyl)-(3,5-dimethylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride?

The canonical SMILES for bis(3,5-dibutylphenyl)-(3,5-dimethylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride is CCCCc1cc(CCCC)cc([Si](c2cc(C)cc(C)c2)(c2cc(CCCC)cc(CCCC)c2)C2(C)[C-]=C(C)C(C)=C2C)c1.[Cl-].[Cl-].[Cl-].[Ti+4].

What is the InChIKey of bis(3,5-dibutylphenyl)-(3,5-dimethylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride?

The InChIKey is ZHYNZJGKWAQNEK-UHFFFAOYSA-K. The full InChI is InChI=1S/C45H63Si.3ClH.Ti/c1-11-15-19-38-26-39(20-16-12-2)29-43(28-38)46(42-24-33(5)23-34(6)25-42,45(10)32-35(7)36(8)37(45)9)44-30-40(21-17-13-3)27-41(31-44)22-18-14-4;;;;/h23-31H,11-22H2,1-10H3;3*1H;/q-1;;;;+4/p-3.

What are the key properties of bis(3,5-dibutylphenyl)-(3,5-dimethylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride?

bis(3,5-dibutylphenyl)-(3,5-dimethylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride has a molecular weight of 786.31 g/mol, XLogP of 2.01, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3,5-dibutylphenyl)-(3,5-dimethylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride is sourced from PubChem (CID 173474340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).