(1-butoxy-2,4-ditert-butylcyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride

C25H41Cl2OSiTi — CID 87975771

About (1-butoxy-2,4-ditert-butylcyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride

(1-butoxy-2,4-ditert-butylcyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride (PubChem CID 87975771) has the molecular formula C25H41Cl2OSiTi and a molecular weight of 504.46 g/mol. Its IUPAC name is (1-butoxy-2,4-ditert-butylcyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride.

Molecular Properties

• Compound Name: (1-butoxy-2,4-ditert-butylcyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride
• PubChem CID: 87975771
• Molecular Formula: C25H41Cl2OSiTi
• Molecular Weight: 504.46 g/mol
• Exact Mass: 503.18
• IUPAC Name: (1-butoxy-2,4-ditert-butylcyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride
• SMILES: CCCCOC1([Si](C)(C)C2=[C-]CC=C2)CC=C(C(C)(C)C)C=C1C(C)(C)C.[Cl-].[Cl-].[Ti+3]
• InChI: InChI=1S/C25H41OSi.2ClH.Ti/c1-10-11-18-26-25(27(8,9)21-14-12-13-15-21)17-16-20(23(2,3)4)19-22(25)24(5,6)7;;;/h12,14,16,19H,10-11,13,17-18H2,1-9H3;2*1H;/q-1;;;+3/p-2
• InChIKey: AZPDBGWIPRADJP-UHFFFAOYSA-L
• XLogP: 1.37
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.46
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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'}

Frequently Asked Questions

What is the IUPAC name of (1-butoxy-2,4-ditert-butylcyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride?

The IUPAC name of (1-butoxy-2,4-ditert-butylcyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride (CID 87975771) is (1-butoxy-2,4-ditert-butylcyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride.

What is the SMILES notation for (1-butoxy-2,4-ditert-butylcyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride?

The canonical SMILES for (1-butoxy-2,4-ditert-butylcyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride is CCCCOC1([Si](C)(C)C2=[C-]CC=C2)CC=C(C(C)(C)C)C=C1C(C)(C)C.[Cl-].[Cl-].[Ti+3].

What is the InChIKey of (1-butoxy-2,4-ditert-butylcyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride?

The InChIKey is AZPDBGWIPRADJP-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H41OSi.2ClH.Ti/c1-10-11-18-26-25(27(8,9)21-14-12-13-15-21)17-16-20(23(2,3)4)19-22(25)24(5,6)7;;;/h12,14,16,19H,10-11,13,17-18H2,1-9H3;2*1H;/q-1;;;+3/p-2.

What are the key properties of (1-butoxy-2,4-ditert-butylcyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride?

(1-butoxy-2,4-ditert-butylcyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride has a molecular weight of 504.46 g/mol, XLogP of 1.37, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (1-butoxy-2,4-ditert-butylcyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride is sourced from PubChem (CID 87975771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).