titanium(4+);tris(3-fluoro-5-phenylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;trichloride

C45H36Cl3F3SiTi — CID 158058990

IUPACtitanium(4+);tris(3-fluoro-5-phenylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;trichloride
SMILESCc1c(C)c([Si](c2cc(F)cc(-c3ccccc3)c2)(c2cc(F)cc(-c3ccccc3)c2)c2cc(F)cc(-c3ccccc3)c2)[c-](C)c1C.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C45H36F3Si.3ClH.Ti/c1-29-30(2)32(4)45(31(29)3)49(42-23-36(20-39(46)26-42)33-14-8-5-9-15-33,43-24-37(21-40(47)27-43)34-16-10-6-11-17-34)44-25-38(22-41(48)28-44)35-18-12-7-13-19-35;;;;/h5-28H,1-4H3;3*1H;/q-1;;;;+4/p-3
InChIKeyULOCUJIEJOCJFY-UHFFFAOYSA-K
MW816.09 g/mol
LogP0.44
Rot. Bonds7

About titanium(4+);tris(3-fluoro-5-phenylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;trichloride

titanium(4+);tris(3-fluoro-5-phenylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;trichloride (PubChem CID 158058990) has the molecular formula C45H36Cl3F3SiTi and a molecular weight of 816.09 g/mol. Its IUPAC name is titanium(4+);tris(3-fluoro-5-phenylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;trichloride.

Molecular Properties

Compound Nametitanium(4+);tris(3-fluoro-5-phenylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;trichloride
PubChem CID158058990
Molecular FormulaC45H36Cl3F3SiTi
Molecular Weight816.09 g/mol
Exact Mass814.11
IUPAC Nametitanium(4+);tris(3-fluoro-5-phenylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;trichloride
SMILESCc1c(C)c([Si](c2cc(F)cc(-c3ccccc3)c2)(c2cc(F)cc(-c3ccccc3)c2)c2cc(F)cc(-c3ccccc3)c2)[c-](C)c1C.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C45H36F3Si.3ClH.Ti/c1-29-30(2)32(4)45(31(29)3)49(42-23-36(20-39(46)26-42)33-14-8-5-9-15-33,43-24-37(21-40(47)27-43)34-16-10-6-11-17-34)44-25-38(22-41(48)28-44)35-18-12-7-13-19-35;;;;/h5-28H,1-4H3;3*1H;/q-1;;;;+4/p-3
InChIKeyULOCUJIEJOCJFY-UHFFFAOYSA-K
XLogP0.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500816.09
LogP ≤ 50.44
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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of titanium(4+);tris(3-fluoro-5-phenylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;trichloride?
The IUPAC name of titanium(4+);tris(3-fluoro-5-phenylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;trichloride (CID 158058990) is titanium(4+);tris(3-fluoro-5-phenylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;trichloride.
What is the SMILES notation for titanium(4+);tris(3-fluoro-5-phenylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;trichloride?
The canonical SMILES for titanium(4+);tris(3-fluoro-5-phenylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;trichloride is Cc1c(C)c([Si](c2cc(F)cc(-c3ccccc3)c2)(c2cc(F)cc(-c3ccccc3)c2)c2cc(F)cc(-c3ccccc3)c2)[c-](C)c1C.[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of titanium(4+);tris(3-fluoro-5-phenylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;trichloride?
The InChIKey is ULOCUJIEJOCJFY-UHFFFAOYSA-K. The full InChI is InChI=1S/C45H36F3Si.3ClH.Ti/c1-29-30(2)32(4)45(31(29)3)49(42-23-36(20-39(46)26-42)33-14-8-5-9-15-33,43-24-37(21-40(47)27-43)34-16-10-6-11-17-34)44-25-38(22-41(48)28-44)35-18-12-7-13-19-35;;;;/h5-28H,1-4H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of titanium(4+);tris(3-fluoro-5-phenylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;trichloride?
titanium(4+);tris(3-fluoro-5-phenylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;trichloride has a molecular weight of 816.09 g/mol, XLogP of 0.44, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for titanium(4+);tris(3-fluoro-5-phenylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;trichloride is sourced from PubChem (CID 158058990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).