cyclopenta-1,4-dien-1-yl-[2,4-ditert-butyl-1-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]-dimethylsilane;titanium(3+);dichloride

C25H41Cl2OSiTi — CID 87975813

IUPACcyclopenta-1,4-dien-1-yl-[2,4-ditert-butyl-1-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]-dimethylsilane;titanium(3+);dichloride
SMILESCC(C)(C)OC1([Si](C)(C)C2=[C-]CC=C2)CC=C(C(C)(C)C)C=C1C(C)(C)C.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C25H41OSi.2ClH.Ti/c1-22(2,3)19-16-17-25(26-24(7,8)9,21(18-19)23(4,5)6)27(10,11)20-14-12-13-15-20;;;/h12,14,16,18H,13,17H2,1-11H3;2*1H;/q-1;;;+3/p-2
InChIKeyIHUUPADQYPKABY-UHFFFAOYSA-L
MW504.46 g/mol
LogP1.37
Rot. Bonds3

About cyclopenta-1,4-dien-1-yl-[2,4-ditert-butyl-1-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]-dimethylsilane;titanium(3+);dichloride

cyclopenta-1,4-dien-1-yl-[2,4-ditert-butyl-1-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]-dimethylsilane;titanium(3+);dichloride (PubChem CID 87975813) has the molecular formula C25H41Cl2OSiTi and a molecular weight of 504.46 g/mol. Its IUPAC name is cyclopenta-1,4-dien-1-yl-[2,4-ditert-butyl-1-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]-dimethylsilane;titanium(3+);dichloride.

Molecular Properties

Compound Namecyclopenta-1,4-dien-1-yl-[2,4-ditert-butyl-1-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]-dimethylsilane;titanium(3+);dichloride
PubChem CID87975813
Molecular FormulaC25H41Cl2OSiTi
Molecular Weight504.46 g/mol
Exact Mass503.18
IUPAC Namecyclopenta-1,4-dien-1-yl-[2,4-ditert-butyl-1-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]-dimethylsilane;titanium(3+);dichloride
SMILESCC(C)(C)OC1([Si](C)(C)C2=[C-]CC=C2)CC=C(C(C)(C)C)C=C1C(C)(C)C.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C25H41OSi.2ClH.Ti/c1-22(2,3)19-16-17-25(26-24(7,8)9,21(18-19)23(4,5)6)27(10,11)20-14-12-13-15-20;;;/h12,14,16,18H,13,17H2,1-11H3;2*1H;/q-1;;;+3/p-2
InChIKeyIHUUPADQYPKABY-UHFFFAOYSA-L
XLogP1.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.46
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,4-dien-1-yl-[2,4-ditert-butyl-1-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]-dimethylsilane;titanium(3+);dichloride?
The IUPAC name of cyclopenta-1,4-dien-1-yl-[2,4-ditert-butyl-1-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]-dimethylsilane;titanium(3+);dichloride (CID 87975813) is cyclopenta-1,4-dien-1-yl-[2,4-ditert-butyl-1-[(2-methylpropan-2-yl)oxy]cyclohexa-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-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]-dimethylsilane;titanium(3+);dichloride?
The canonical SMILES for cyclopenta-1,4-dien-1-yl-[2,4-ditert-butyl-1-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]-dimethylsilane;titanium(3+);dichloride is CC(C)(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-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]-dimethylsilane;titanium(3+);dichloride?
The InChIKey is IHUUPADQYPKABY-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H41OSi.2ClH.Ti/c1-22(2,3)19-16-17-25(26-24(7,8)9,21(18-19)23(4,5)6)27(10,11)20-14-12-13-15-20;;;/h12,14,16,18H,13,17H2,1-11H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of cyclopenta-1,4-dien-1-yl-[2,4-ditert-butyl-1-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]-dimethylsilane;titanium(3+);dichloride?
cyclopenta-1,4-dien-1-yl-[2,4-ditert-butyl-1-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]-dimethylsilane;titanium(3+);dichloride has a molecular weight of 504.46 g/mol, XLogP of 1.37, 3 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-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]-dimethylsilane;titanium(3+);dichloride is sourced from PubChem (CID 87975813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).