dibutyl-(3-methyl-5-trimethylsilylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride

C27H45Cl3Si2Ti — CID 173473584

IUPACdibutyl-(3-methyl-5-trimethylsilylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride
SMILESCCCC[Si](CCCC)(c1cc(C)cc([Si](C)(C)C)c1)C1(C)[C-]=C(C)C(C)=C1C.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C27H45Si2.3ClH.Ti/c1-11-13-15-29(16-14-12-2,27(7)20-22(4)23(5)24(27)6)26-18-21(3)17-25(19-26)28(8,9)10;;;;/h17-19H,11-16H2,1-10H3;3*1H;/q-1;;;;+4/p-3
InChIKeyZVYPOPSWIFZQIX-UHFFFAOYSA-K
MW580.06 g/mol
LogP-1.33
Rot. Bonds9

About dibutyl-(3-methyl-5-trimethylsilylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride

dibutyl-(3-methyl-5-trimethylsilylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride (PubChem CID 173473584) has the molecular formula C27H45Cl3Si2Ti and a molecular weight of 580.06 g/mol. Its IUPAC name is dibutyl-(3-methyl-5-trimethylsilylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride.

Molecular Properties

Compound Namedibutyl-(3-methyl-5-trimethylsilylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride
PubChem CID173473584
Molecular FormulaC27H45Cl3Si2Ti
Molecular Weight580.06 g/mol
Exact Mass578.16
IUPAC Namedibutyl-(3-methyl-5-trimethylsilylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride
SMILESCCCC[Si](CCCC)(c1cc(C)cc([Si](C)(C)C)c1)C1(C)[C-]=C(C)C(C)=C1C.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C27H45Si2.3ClH.Ti/c1-11-13-15-29(16-14-12-2,27(7)20-22(4)23(5)24(27)6)26-18-21(3)17-25(19-26)28(8,9)10;;;;/h17-19H,11-16H2,1-10H3;3*1H;/q-1;;;;+4/p-3
InChIKeyZVYPOPSWIFZQIX-UHFFFAOYSA-K
XLogP-1.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.06
LogP ≤ 5-1.33
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 dibutyl-(3-methyl-5-trimethylsilylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride?
The IUPAC name of dibutyl-(3-methyl-5-trimethylsilylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride (CID 173473584) is dibutyl-(3-methyl-5-trimethylsilylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride.
What is the SMILES notation for dibutyl-(3-methyl-5-trimethylsilylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride?
The canonical SMILES for dibutyl-(3-methyl-5-trimethylsilylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride is CCCC[Si](CCCC)(c1cc(C)cc([Si](C)(C)C)c1)C1(C)[C-]=C(C)C(C)=C1C.[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of dibutyl-(3-methyl-5-trimethylsilylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride?
The InChIKey is ZVYPOPSWIFZQIX-UHFFFAOYSA-K. The full InChI is InChI=1S/C27H45Si2.3ClH.Ti/c1-11-13-15-29(16-14-12-2,27(7)20-22(4)23(5)24(27)6)26-18-21(3)17-25(19-26)28(8,9)10;;;;/h17-19H,11-16H2,1-10H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of dibutyl-(3-methyl-5-trimethylsilylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride?
dibutyl-(3-methyl-5-trimethylsilylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride has a molecular weight of 580.06 g/mol, XLogP of -1.33, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-(3-methyl-5-trimethylsilylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride is sourced from PubChem (CID 173473584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).