cyclopenta-1,4-dien-1-yl-dimethyl-[2-methyl-1-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]silane;titanium(3+);dichloride

C18H27Cl2OSiTi — CID 87975800

IUPACcyclopenta-1,4-dien-1-yl-dimethyl-[2-methyl-1-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]silane;titanium(3+);dichloride
SMILESCC1=CC=CCC1(OC(C)(C)C)[Si](C)(C)C1=[C-]CC=C1.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C18H27OSi.2ClH.Ti/c1-15-11-9-10-14-18(15,19-17(2,3)4)20(5,6)16-12-7-8-13-16;;;/h7,9-12H,8,14H2,1-6H3;2*1H;/q-1;;;+3/p-2
InChIKeyIADKPIRNAGPYFO-UHFFFAOYSA-L
MW406.27 g/mol
LogP-1.07
Rot. Bonds3

About cyclopenta-1,4-dien-1-yl-dimethyl-[2-methyl-1-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]silane;titanium(3+);dichloride

cyclopenta-1,4-dien-1-yl-dimethyl-[2-methyl-1-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]silane;titanium(3+);dichloride (PubChem CID 87975800) has the molecular formula C18H27Cl2OSiTi and a molecular weight of 406.27 g/mol. Its IUPAC name is cyclopenta-1,4-dien-1-yl-dimethyl-[2-methyl-1-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]silane;titanium(3+);dichloride.

Molecular Properties

Compound Namecyclopenta-1,4-dien-1-yl-dimethyl-[2-methyl-1-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]silane;titanium(3+);dichloride
PubChem CID87975800
Molecular FormulaC18H27Cl2OSiTi
Molecular Weight406.27 g/mol
Exact Mass405.07
IUPAC Namecyclopenta-1,4-dien-1-yl-dimethyl-[2-methyl-1-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]silane;titanium(3+);dichloride
SMILESCC1=CC=CCC1(OC(C)(C)C)[Si](C)(C)C1=[C-]CC=C1.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C18H27OSi.2ClH.Ti/c1-15-11-9-10-14-18(15,19-17(2,3)4)20(5,6)16-12-7-8-13-16;;;/h7,9-12H,8,14H2,1-6H3;2*1H;/q-1;;;+3/p-2
InChIKeyIADKPIRNAGPYFO-UHFFFAOYSA-L
XLogP-1.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.27
LogP ≤ 5-1.07
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-dimethyl-[2-methyl-1-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]silane;titanium(3+);dichloride?
The IUPAC name of cyclopenta-1,4-dien-1-yl-dimethyl-[2-methyl-1-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]silane;titanium(3+);dichloride (CID 87975800) is cyclopenta-1,4-dien-1-yl-dimethyl-[2-methyl-1-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]silane;titanium(3+);dichloride.
What is the SMILES notation for cyclopenta-1,4-dien-1-yl-dimethyl-[2-methyl-1-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]silane;titanium(3+);dichloride?
The canonical SMILES for cyclopenta-1,4-dien-1-yl-dimethyl-[2-methyl-1-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]silane;titanium(3+);dichloride is CC1=CC=CCC1(OC(C)(C)C)[Si](C)(C)C1=[C-]CC=C1.[Cl-].[Cl-].[Ti+3].
What is the InChIKey of cyclopenta-1,4-dien-1-yl-dimethyl-[2-methyl-1-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]silane;titanium(3+);dichloride?
The InChIKey is IADKPIRNAGPYFO-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H27OSi.2ClH.Ti/c1-15-11-9-10-14-18(15,19-17(2,3)4)20(5,6)16-12-7-8-13-16;;;/h7,9-12H,8,14H2,1-6H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of cyclopenta-1,4-dien-1-yl-dimethyl-[2-methyl-1-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]silane;titanium(3+);dichloride?
cyclopenta-1,4-dien-1-yl-dimethyl-[2-methyl-1-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]silane;titanium(3+);dichloride has a molecular weight of 406.27 g/mol, XLogP of -1.07, 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-dimethyl-[2-methyl-1-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-yl]silane;titanium(3+);dichloride is sourced from PubChem (CID 87975800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).