(5-butan-2-ylcyclopenta-1,4-dien-1-yl)-(3,5-ditert-butylphenyl)-bis(3,5-dimethylphenyl)silane;titanium(4+);trichloride

C39H51Cl3SiTi — CID 173474436

About (5-butan-2-ylcyclopenta-1,4-dien-1-yl)-(3,5-ditert-butylphenyl)-bis(3,5-dimethylphenyl)silane;titanium(4+);trichloride

(5-butan-2-ylcyclopenta-1,4-dien-1-yl)-(3,5-ditert-butylphenyl)-bis(3,5-dimethylphenyl)silane;titanium(4+);trichloride (PubChem CID 173474436) has the molecular formula C39H51Cl3SiTi and a molecular weight of 702.15 g/mol. Its IUPAC name is (5-butan-2-ylcyclopenta-1,4-dien-1-yl)-(3,5-ditert-butylphenyl)-bis(3,5-dimethylphenyl)silane;titanium(4+);trichloride.

Molecular Properties

• Compound Name: (5-butan-2-ylcyclopenta-1,4-dien-1-yl)-(3,5-ditert-butylphenyl)-bis(3,5-dimethylphenyl)silane;titanium(4+);trichloride
• PubChem CID: 173474436
• Molecular Formula: C39H51Cl3SiTi
• Molecular Weight: 702.15 g/mol
• Exact Mass: 700.23
• IUPAC Name: (5-butan-2-ylcyclopenta-1,4-dien-1-yl)-(3,5-ditert-butylphenyl)-bis(3,5-dimethylphenyl)silane;titanium(4+);trichloride
• SMILES: CCC(C)C1=CC[C-]=C1[Si](c1cc(C)cc(C)c1)(c1cc(C)cc(C)c1)c1cc(C(C)(C)C)cc(C(C)(C)C)c1.[Cl-].[Cl-].[Cl-].[Ti+4]
• InChI: InChI=1S/C39H51Si.3ClH.Ti/c1-13-30(6)36-15-14-16-37(36)40(33-19-26(2)17-27(3)20-33,34-21-28(4)18-29(5)22-34)35-24-31(38(7,8)9)23-32(25-35)39(10,11)12;;;;/h15,17-25,30H,13-14H2,1-12H3;3*1H;/q-1;;;;+4/p-3
• InChIKey: ULRDEMNNIDPMNG-UHFFFAOYSA-K
• XLogP: -0.36
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.15
LogP ≤ 5	-0.36
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-butan-2-ylcyclopenta-1,4-dien-1-yl)-(3,5-ditert-butylphenyl)-bis(3,5-dimethylphenyl)silane;titanium(4+);trichloride?

The IUPAC name of (5-butan-2-ylcyclopenta-1,4-dien-1-yl)-(3,5-ditert-butylphenyl)-bis(3,5-dimethylphenyl)silane;titanium(4+);trichloride (CID 173474436) is (5-butan-2-ylcyclopenta-1,4-dien-1-yl)-(3,5-ditert-butylphenyl)-bis(3,5-dimethylphenyl)silane;titanium(4+);trichloride.

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

The canonical SMILES for (5-butan-2-ylcyclopenta-1,4-dien-1-yl)-(3,5-ditert-butylphenyl)-bis(3,5-dimethylphenyl)silane;titanium(4+);trichloride is CCC(C)C1=CC[C-]=C1[Si](c1cc(C)cc(C)c1)(c1cc(C)cc(C)c1)c1cc(C(C)(C)C)cc(C(C)(C)C)c1.[Cl-].[Cl-].[Cl-].[Ti+4].

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

The InChIKey is ULRDEMNNIDPMNG-UHFFFAOYSA-K. The full InChI is InChI=1S/C39H51Si.3ClH.Ti/c1-13-30(6)36-15-14-16-37(36)40(33-19-26(2)17-27(3)20-33,34-21-28(4)18-29(5)22-34)35-24-31(38(7,8)9)23-32(25-35)39(10,11)12;;;;/h15,17-25,30H,13-14H2,1-12H3;3*1H;/q-1;;;;+4/p-3.

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

(5-butan-2-ylcyclopenta-1,4-dien-1-yl)-(3,5-ditert-butylphenyl)-bis(3,5-dimethylphenyl)silane;titanium(4+);trichloride has a molecular weight of 702.15 g/mol, XLogP of -0.36, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (5-butan-2-ylcyclopenta-1,4-dien-1-yl)-(3,5-ditert-butylphenyl)-bis(3,5-dimethylphenyl)silane;titanium(4+);trichloride is sourced from PubChem (CID 173474436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).