[4-[(2,5-dimethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]-trimethylsilane;titanium(4+);trichloride

C17H23Cl3SiTi — CID 173385195

IUPAC[4-[(2,5-dimethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]-trimethylsilane;titanium(4+);trichloride
SMILESCc1ccc(C)c(CC2=[C-]C([Si](C)(C)C)=CC2)c1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C17H23Si.3ClH.Ti/c1-13-6-7-14(2)16(10-13)11-15-8-9-17(12-15)18(3,4)5;;;;/h6-7,9-10H,8,11H2,1-5H3;3*1H;/q-1;;;;+4/p-3
InChIKeyPPRSHCCTGSUESC-UHFFFAOYSA-K
MW409.68 g/mol
LogP-4.21
Rot. Bonds3

About [4-[(2,5-dimethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]-trimethylsilane;titanium(4+);trichloride

[4-[(2,5-dimethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]-trimethylsilane;titanium(4+);trichloride (PubChem CID 173385195) has the molecular formula C17H23Cl3SiTi and a molecular weight of 409.68 g/mol. Its IUPAC name is [4-[(2,5-dimethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]-trimethylsilane;titanium(4+);trichloride.

Molecular Properties

Compound Name[4-[(2,5-dimethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]-trimethylsilane;titanium(4+);trichloride
PubChem CID173385195
Molecular FormulaC17H23Cl3SiTi
Molecular Weight409.68 g/mol
Exact Mass408.01
IUPAC Name[4-[(2,5-dimethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]-trimethylsilane;titanium(4+);trichloride
SMILESCc1ccc(C)c(CC2=[C-]C([Si](C)(C)C)=CC2)c1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C17H23Si.3ClH.Ti/c1-13-6-7-14(2)16(10-13)11-15-8-9-17(12-15)18(3,4)5;;;;/h6-7,9-10H,8,11H2,1-5H3;3*1H;/q-1;;;;+4/p-3
InChIKeyPPRSHCCTGSUESC-UHFFFAOYSA-K
XLogP-4.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.68
LogP ≤ 5-4.21
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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Related Compounds

2-(cyclopenta-1,3-dien-1-ylmethyl)-1,4-dimethylbenzene
CID 140587752
1,3-bis[(2,5-dimethylphenyl)methyl]-2,5-dimethylbenzene
CID 20734489
2-[(2,5-dimethylphenyl)methyl]-4,5-dihydro-1H-imidazole
CID 58951819
2-[(2,5-dimethylphenyl)methyl]oxirane
CID 14045723
2-(fluoromethyl)-1,4-dimethylbenzene
CID 15724447
1-chloro-3-[(2,5-dimethylphenyl)methyl]-2-methylbenzene
CID 22768598
1-(2,5-dimethylphenyl)-N-methylmethanamine;ethane
CID 142925583
2-(bromomethyl)-1,4-dimethylbenzene;methane
CID 178158630
1-[(2,5-dimethylphenyl)methyl]-3,6-dimethylidenecyclohexa-1,4-diene
CID 123489661
1-[(2,5-dimethylphenyl)methyl]-5-[[3-[(2,5-dimethylphenyl)methyl]-4,5-dimethylphenyl]methyl]-2,3-dimethylbenzene
CID 163739903
5-[(2,5-dimethylphenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 43831244
2-chloro-5-[(2,5-dimethylphenyl)methyl]aniline
CID 39349080

Frequently Asked Questions

What is the IUPAC name of [4-[(2,5-dimethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]-trimethylsilane;titanium(4+);trichloride?
The IUPAC name of [4-[(2,5-dimethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]-trimethylsilane;titanium(4+);trichloride (CID 173385195) is [4-[(2,5-dimethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]-trimethylsilane;titanium(4+);trichloride.
What is the SMILES notation for [4-[(2,5-dimethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]-trimethylsilane;titanium(4+);trichloride?
The canonical SMILES for [4-[(2,5-dimethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]-trimethylsilane;titanium(4+);trichloride is Cc1ccc(C)c(CC2=[C-]C([Si](C)(C)C)=CC2)c1.[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of [4-[(2,5-dimethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]-trimethylsilane;titanium(4+);trichloride?
The InChIKey is PPRSHCCTGSUESC-UHFFFAOYSA-K. The full InChI is InChI=1S/C17H23Si.3ClH.Ti/c1-13-6-7-14(2)16(10-13)11-15-8-9-17(12-15)18(3,4)5;;;;/h6-7,9-10H,8,11H2,1-5H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of [4-[(2,5-dimethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]-trimethylsilane;titanium(4+);trichloride?
[4-[(2,5-dimethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]-trimethylsilane;titanium(4+);trichloride has a molecular weight of 409.68 g/mol, XLogP of -4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,5-dimethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]-trimethylsilane;titanium(4+);trichloride is sourced from PubChem (CID 173385195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).