[1-(2-methylbutyl)cyclohexa-2,4-dien-1-yl]-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride

C20H31Cl3SiTi — CID 160600525

IUPAC[1-(2-methylbutyl)cyclohexa-2,4-dien-1-yl]-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride
SMILESCCC(C)CC1([SiH2][c-]2c(C)c(C)c(C)c2C)C=CC=CC1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C20H31Si.3ClH.Ti/c1-7-14(2)13-20(11-9-8-10-12-20)21-19-17(5)15(3)16(4)18(19)6;;;;/h8-11,14H,7,12-13,21H2,1-6H3;3*1H;/q-1;;;;+4/p-3
InChIKeyCWGILXFPDMIEPF-UHFFFAOYSA-K
MW453.78 g/mol
LogP-4.45
Rot. Bonds5

About [1-(2-methylbutyl)cyclohexa-2,4-dien-1-yl]-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride

[1-(2-methylbutyl)cyclohexa-2,4-dien-1-yl]-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride (PubChem CID 160600525) has the molecular formula C20H31Cl3SiTi and a molecular weight of 453.78 g/mol. Its IUPAC name is [1-(2-methylbutyl)cyclohexa-2,4-dien-1-yl]-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride.

Molecular Properties

Compound Name[1-(2-methylbutyl)cyclohexa-2,4-dien-1-yl]-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride
PubChem CID160600525
Molecular FormulaC20H31Cl3SiTi
Molecular Weight453.78 g/mol
Exact Mass452.07
IUPAC Name[1-(2-methylbutyl)cyclohexa-2,4-dien-1-yl]-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride
SMILESCCC(C)CC1([SiH2][c-]2c(C)c(C)c(C)c2C)C=CC=CC1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C20H31Si.3ClH.Ti/c1-7-14(2)13-20(11-9-8-10-12-20)21-19-17(5)15(3)16(4)18(19)6;;;;/h8-11,14H,7,12-13,21H2,1-6H3;3*1H;/q-1;;;;+4/p-3
InChIKeyCWGILXFPDMIEPF-UHFFFAOYSA-K
XLogP-4.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.78
LogP ≤ 5-4.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-(2-methylbutyl)cyclohexa-2,4-dien-1-yl]-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride?
The IUPAC name of [1-(2-methylbutyl)cyclohexa-2,4-dien-1-yl]-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride (CID 160600525) is [1-(2-methylbutyl)cyclohexa-2,4-dien-1-yl]-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride.
What is the SMILES notation for [1-(2-methylbutyl)cyclohexa-2,4-dien-1-yl]-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride?
The canonical SMILES for [1-(2-methylbutyl)cyclohexa-2,4-dien-1-yl]-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride is CCC(C)CC1([SiH2][c-]2c(C)c(C)c(C)c2C)C=CC=CC1.[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of [1-(2-methylbutyl)cyclohexa-2,4-dien-1-yl]-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride?
The InChIKey is CWGILXFPDMIEPF-UHFFFAOYSA-K. The full InChI is InChI=1S/C20H31Si.3ClH.Ti/c1-7-14(2)13-20(11-9-8-10-12-20)21-19-17(5)15(3)16(4)18(19)6;;;;/h8-11,14H,7,12-13,21H2,1-6H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of [1-(2-methylbutyl)cyclohexa-2,4-dien-1-yl]-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride?
[1-(2-methylbutyl)cyclohexa-2,4-dien-1-yl]-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride has a molecular weight of 453.78 g/mol, XLogP of -4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylbutyl)cyclohexa-2,4-dien-1-yl]-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride is sourced from PubChem (CID 160600525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).