[1-(cyclopenta-1,4-dien-1-ylmethyl)-2,4-dimethylcyclohexa-2,4-dien-1-yl]oxy-trimethylsilane;titanium(3+);dichloride

C17H25Cl2OSiTi — CID 87976112

IUPAC[1-(cyclopenta-1,4-dien-1-ylmethyl)-2,4-dimethylcyclohexa-2,4-dien-1-yl]oxy-trimethylsilane;titanium(3+);dichloride
SMILESCC1=CCC(CC2=[C-]CC=C2)(O[Si](C)(C)C)C(C)=C1.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C17H25OSi.2ClH.Ti/c1-14-10-11-17(15(2)12-14,18-19(3,4)5)13-16-8-6-7-9-16;;;/h6,8,10,12H,7,11,13H2,1-5H3;2*1H;/q-1;;;+3/p-2
InChIKeyJVAQRJGBZZERDC-UHFFFAOYSA-L
MW392.25 g/mol
LogP-1.04
Rot. Bonds4

About [1-(cyclopenta-1,4-dien-1-ylmethyl)-2,4-dimethylcyclohexa-2,4-dien-1-yl]oxy-trimethylsilane;titanium(3+);dichloride

[1-(cyclopenta-1,4-dien-1-ylmethyl)-2,4-dimethylcyclohexa-2,4-dien-1-yl]oxy-trimethylsilane;titanium(3+);dichloride (PubChem CID 87976112) has the molecular formula C17H25Cl2OSiTi and a molecular weight of 392.25 g/mol. Its IUPAC name is [1-(cyclopenta-1,4-dien-1-ylmethyl)-2,4-dimethylcyclohexa-2,4-dien-1-yl]oxy-trimethylsilane;titanium(3+);dichloride.

Molecular Properties

Compound Name[1-(cyclopenta-1,4-dien-1-ylmethyl)-2,4-dimethylcyclohexa-2,4-dien-1-yl]oxy-trimethylsilane;titanium(3+);dichloride
PubChem CID87976112
Molecular FormulaC17H25Cl2OSiTi
Molecular Weight392.25 g/mol
Exact Mass391.05
IUPAC Name[1-(cyclopenta-1,4-dien-1-ylmethyl)-2,4-dimethylcyclohexa-2,4-dien-1-yl]oxy-trimethylsilane;titanium(3+);dichloride
SMILESCC1=CCC(CC2=[C-]CC=C2)(O[Si](C)(C)C)C(C)=C1.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C17H25OSi.2ClH.Ti/c1-14-10-11-17(15(2)12-14,18-19(3,4)5)13-16-8-6-7-9-16;;;/h6,8,10,12H,7,11,13H2,1-5H3;2*1H;/q-1;;;+3/p-2
InChIKeyJVAQRJGBZZERDC-UHFFFAOYSA-L
XLogP-1.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 5-1.04
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 [1-(cyclopenta-1,4-dien-1-ylmethyl)-2,4-dimethylcyclohexa-2,4-dien-1-yl]oxy-trimethylsilane;titanium(3+);dichloride?
The IUPAC name of [1-(cyclopenta-1,4-dien-1-ylmethyl)-2,4-dimethylcyclohexa-2,4-dien-1-yl]oxy-trimethylsilane;titanium(3+);dichloride (CID 87976112) is [1-(cyclopenta-1,4-dien-1-ylmethyl)-2,4-dimethylcyclohexa-2,4-dien-1-yl]oxy-trimethylsilane;titanium(3+);dichloride.
What is the SMILES notation for [1-(cyclopenta-1,4-dien-1-ylmethyl)-2,4-dimethylcyclohexa-2,4-dien-1-yl]oxy-trimethylsilane;titanium(3+);dichloride?
The canonical SMILES for [1-(cyclopenta-1,4-dien-1-ylmethyl)-2,4-dimethylcyclohexa-2,4-dien-1-yl]oxy-trimethylsilane;titanium(3+);dichloride is CC1=CCC(CC2=[C-]CC=C2)(O[Si](C)(C)C)C(C)=C1.[Cl-].[Cl-].[Ti+3].
What is the InChIKey of [1-(cyclopenta-1,4-dien-1-ylmethyl)-2,4-dimethylcyclohexa-2,4-dien-1-yl]oxy-trimethylsilane;titanium(3+);dichloride?
The InChIKey is JVAQRJGBZZERDC-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H25OSi.2ClH.Ti/c1-14-10-11-17(15(2)12-14,18-19(3,4)5)13-16-8-6-7-9-16;;;/h6,8,10,12H,7,11,13H2,1-5H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of [1-(cyclopenta-1,4-dien-1-ylmethyl)-2,4-dimethylcyclohexa-2,4-dien-1-yl]oxy-trimethylsilane;titanium(3+);dichloride?
[1-(cyclopenta-1,4-dien-1-ylmethyl)-2,4-dimethylcyclohexa-2,4-dien-1-yl]oxy-trimethylsilane;titanium(3+);dichloride has a molecular weight of 392.25 g/mol, XLogP of -1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopenta-1,4-dien-1-ylmethyl)-2,4-dimethylcyclohexa-2,4-dien-1-yl]oxy-trimethylsilane;titanium(3+);dichloride is sourced from PubChem (CID 87976112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).