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

C16H23Cl2O2SiTi — CID 87976149

IUPAC(1-cyclopenta-1,4-dien-1-yloxy-2,4-dimethylcyclohexa-2,4-dien-1-yl)oxy-trimethylsilane;titanium(3+);dichloride
SMILESCC1=CCC(OC2=[C-]CC=C2)(O[Si](C)(C)C)C(C)=C1.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C16H23O2Si.2ClH.Ti/c1-13-10-11-16(14(2)12-13,18-19(3,4)5)17-15-8-6-7-9-15;;;/h6,8,10,12H,7,11H2,1-5H3;2*1H;/q-1;;;+3/p-2
InChIKeyQFBXBJOZRJMCNW-UHFFFAOYSA-L
MW394.22 g/mol
LogP-1.50
Rot. Bonds4

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

(1-cyclopenta-1,4-dien-1-yloxy-2,4-dimethylcyclohexa-2,4-dien-1-yl)oxy-trimethylsilane;titanium(3+);dichloride (PubChem CID 87976149) has the molecular formula C16H23Cl2O2SiTi and a molecular weight of 394.22 g/mol. Its IUPAC name is (1-cyclopenta-1,4-dien-1-yloxy-2,4-dimethylcyclohexa-2,4-dien-1-yl)oxy-trimethylsilane;titanium(3+);dichloride.

Molecular Properties

Compound Name(1-cyclopenta-1,4-dien-1-yloxy-2,4-dimethylcyclohexa-2,4-dien-1-yl)oxy-trimethylsilane;titanium(3+);dichloride
PubChem CID87976149
Molecular FormulaC16H23Cl2O2SiTi
Molecular Weight394.22 g/mol
Exact Mass393.03
IUPAC Name(1-cyclopenta-1,4-dien-1-yloxy-2,4-dimethylcyclohexa-2,4-dien-1-yl)oxy-trimethylsilane;titanium(3+);dichloride
SMILESCC1=CCC(OC2=[C-]CC=C2)(O[Si](C)(C)C)C(C)=C1.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C16H23O2Si.2ClH.Ti/c1-13-10-11-16(14(2)12-13,18-19(3,4)5)17-15-8-6-7-9-15;;;/h6,8,10,12H,7,11H2,1-5H3;2*1H;/q-1;;;+3/p-2
InChIKeyQFBXBJOZRJMCNW-UHFFFAOYSA-L
XLogP-1.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.22
LogP ≤ 5-1.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-cyclopenta-1,4-dien-1-yloxy-2,4-dimethylcyclohexa-2,4-dien-1-yl)oxy-trimethylsilane;titanium(3+);dichloride?
The IUPAC name of (1-cyclopenta-1,4-dien-1-yloxy-2,4-dimethylcyclohexa-2,4-dien-1-yl)oxy-trimethylsilane;titanium(3+);dichloride (CID 87976149) is (1-cyclopenta-1,4-dien-1-yloxy-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-yloxy-2,4-dimethylcyclohexa-2,4-dien-1-yl)oxy-trimethylsilane;titanium(3+);dichloride?
The canonical SMILES for (1-cyclopenta-1,4-dien-1-yloxy-2,4-dimethylcyclohexa-2,4-dien-1-yl)oxy-trimethylsilane;titanium(3+);dichloride is CC1=CCC(OC2=[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-yloxy-2,4-dimethylcyclohexa-2,4-dien-1-yl)oxy-trimethylsilane;titanium(3+);dichloride?
The InChIKey is QFBXBJOZRJMCNW-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H23O2Si.2ClH.Ti/c1-13-10-11-16(14(2)12-13,18-19(3,4)5)17-15-8-6-7-9-15;;;/h6,8,10,12H,7,11H2,1-5H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of (1-cyclopenta-1,4-dien-1-yloxy-2,4-dimethylcyclohexa-2,4-dien-1-yl)oxy-trimethylsilane;titanium(3+);dichloride?
(1-cyclopenta-1,4-dien-1-yloxy-2,4-dimethylcyclohexa-2,4-dien-1-yl)oxy-trimethylsilane;titanium(3+);dichloride has a molecular weight of 394.22 g/mol, XLogP of -1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclopenta-1,4-dien-1-yloxy-2,4-dimethylcyclohexa-2,4-dien-1-yl)oxy-trimethylsilane;titanium(3+);dichloride is sourced from PubChem (CID 87976149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).