cyclopenta-1,4-dien-1-yl-(2,4-ditert-butyl-1-propan-2-yloxycyclohexa-2,4-dien-1-yl)-dimethylsilane;titanium(3+);dichloride

C24H39Cl2OSiTi — CID 87976096

About cyclopenta-1,4-dien-1-yl-(2,4-ditert-butyl-1-propan-2-yloxycyclohexa-2,4-dien-1-yl)-dimethylsilane;titanium(3+);dichloride

cyclopenta-1,4-dien-1-yl-(2,4-ditert-butyl-1-propan-2-yloxycyclohexa-2,4-dien-1-yl)-dimethylsilane;titanium(3+);dichloride (PubChem CID 87976096) has the molecular formula C24H39Cl2OSiTi and a molecular weight of 490.43 g/mol. Its IUPAC name is cyclopenta-1,4-dien-1-yl-(2,4-ditert-butyl-1-propan-2-yloxycyclohexa-2,4-dien-1-yl)-dimethylsilane;titanium(3+);dichloride.

Molecular Properties

• Compound Name: cyclopenta-1,4-dien-1-yl-(2,4-ditert-butyl-1-propan-2-yloxycyclohexa-2,4-dien-1-yl)-dimethylsilane;titanium(3+);dichloride
• PubChem CID: 87976096
• Molecular Formula: C24H39Cl2OSiTi
• Molecular Weight: 490.43 g/mol
• Exact Mass: 489.16
• IUPAC Name: cyclopenta-1,4-dien-1-yl-(2,4-ditert-butyl-1-propan-2-yloxycyclohexa-2,4-dien-1-yl)-dimethylsilane;titanium(3+);dichloride
• SMILES: CC(C)OC1([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/C24H39OSi.2ClH.Ti/c1-18(2)25-24(26(9,10)20-13-11-12-14-20)16-15-19(22(3,4)5)17-21(24)23(6,7)8;;;/h11,13,15,17-18H,12,16H2,1-10H3;2*1H;/q-1;;;+3/p-2
• InChIKey: XFCUAGDLYFMMTH-UHFFFAOYSA-L
• XLogP: 0.98
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.43
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of cyclopenta-1,4-dien-1-yl-(2,4-ditert-butyl-1-propan-2-yloxycyclohexa-2,4-dien-1-yl)-dimethylsilane;titanium(3+);dichloride (CID 87976096) is cyclopenta-1,4-dien-1-yl-(2,4-ditert-butyl-1-propan-2-yloxycyclohexa-2,4-dien-1-yl)-dimethylsilane;titanium(3+);dichloride.

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

The canonical SMILES for cyclopenta-1,4-dien-1-yl-(2,4-ditert-butyl-1-propan-2-yloxycyclohexa-2,4-dien-1-yl)-dimethylsilane;titanium(3+);dichloride is CC(C)OC1([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 cyclopenta-1,4-dien-1-yl-(2,4-ditert-butyl-1-propan-2-yloxycyclohexa-2,4-dien-1-yl)-dimethylsilane;titanium(3+);dichloride?

The InChIKey is XFCUAGDLYFMMTH-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H39OSi.2ClH.Ti/c1-18(2)25-24(26(9,10)20-13-11-12-14-20)16-15-19(22(3,4)5)17-21(24)23(6,7)8;;;/h11,13,15,17-18H,12,16H2,1-10H3;2*1H;/q-1;;;+3/p-2.

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

cyclopenta-1,4-dien-1-yl-(2,4-ditert-butyl-1-propan-2-yloxycyclohexa-2,4-dien-1-yl)-dimethylsilane;titanium(3+);dichloride has a molecular weight of 490.43 g/mol, XLogP of 0.98, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopenta-1,4-dien-1-yl-(2,4-ditert-butyl-1-propan-2-yloxycyclohexa-2,4-dien-1-yl)-dimethylsilane;titanium(3+);dichloride is sourced from PubChem (CID 87976096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).