methyl-diphenyl-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)silane;titanium(4+);trichloride

C21H23Cl3SiTi — CID 173383553

IUPACmethyl-diphenyl-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)silane;titanium(4+);trichloride
SMILESCC1=[C-]C(C)C([Si](C)(c2ccccc2)c2ccccc2)=C1C.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C21H23Si.3ClH.Ti/c1-16-15-17(2)21(18(16)3)22(4,19-11-7-5-8-12-19)20-13-9-6-10-14-20;;;;/h5-14,17H,1-4H3;3*1H;/q-1;;;;+4/p-3
InChIKeyVWUHLGWCTGSACR-UHFFFAOYSA-K
MW457.73 g/mol
LogP-4.86
Rot. Bonds3

About methyl-diphenyl-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)silane;titanium(4+);trichloride

methyl-diphenyl-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)silane;titanium(4+);trichloride (PubChem CID 173383553) has the molecular formula C21H23Cl3SiTi and a molecular weight of 457.73 g/mol. Its IUPAC name is methyl-diphenyl-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)silane;titanium(4+);trichloride.

Molecular Properties

Compound Namemethyl-diphenyl-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)silane;titanium(4+);trichloride
PubChem CID173383553
Molecular FormulaC21H23Cl3SiTi
Molecular Weight457.73 g/mol
Exact Mass456.01
IUPAC Namemethyl-diphenyl-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)silane;titanium(4+);trichloride
SMILESCC1=[C-]C(C)C([Si](C)(c2ccccc2)c2ccccc2)=C1C.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C21H23Si.3ClH.Ti/c1-16-15-17(2)21(18(16)3)22(4,19-11-7-5-8-12-19)20-13-9-6-10-14-20;;;;/h5-14,17H,1-4H3;3*1H;/q-1;;;;+4/p-3
InChIKeyVWUHLGWCTGSACR-UHFFFAOYSA-K
XLogP-4.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.73
LogP ≤ 5-4.86
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

dimethyl-bis(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)silane;titanium(4+);dichloride
CID 87290353
benzhydrylidenezirconium(2+);bis(1,2,3,5-tetramethylcyclopenta-1,3-diene);dichloride
CID 21465836
CID 173474651
CID 173474651
butyl-methyl-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)-(2,4,6-trimethylphenyl)silane;titanium(4+);trichloride
CID 173383476
benzylsilylidenetitanium(2+);bis(1,2,3,5-tetramethylcyclopenta-1,3-diene);dichloride
CID 173149926
tris(bis[dimethyl(phenyl)silyl]methyl-dimethyl-phenylsilane);chromium(3+)
CID 18669949
1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(3+);dichloride
CID 87514830
CID 173068076
CID 173068076
bis([methyl(phenyl)silylidene]hafnium(2+));tetrakis(1,2,3,5-tetramethylcyclopenta-1,3-diene);dihydrochloride
CID 173134555
benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride
CID 22012837
methyl-phenyl-propyl-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride
CID 173472861
(3-chlorophenyl)-methyl-diphenylsilane
CID 101069802

Frequently Asked Questions

What is the IUPAC name of methyl-diphenyl-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)silane;titanium(4+);trichloride?
The IUPAC name of methyl-diphenyl-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)silane;titanium(4+);trichloride (CID 173383553) is methyl-diphenyl-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)silane;titanium(4+);trichloride.
What is the SMILES notation for methyl-diphenyl-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)silane;titanium(4+);trichloride?
The canonical SMILES for methyl-diphenyl-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)silane;titanium(4+);trichloride is CC1=[C-]C(C)C([Si](C)(c2ccccc2)c2ccccc2)=C1C.[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of methyl-diphenyl-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)silane;titanium(4+);trichloride?
The InChIKey is VWUHLGWCTGSACR-UHFFFAOYSA-K. The full InChI is InChI=1S/C21H23Si.3ClH.Ti/c1-16-15-17(2)21(18(16)3)22(4,19-11-7-5-8-12-19)20-13-9-6-10-14-20;;;;/h5-14,17H,1-4H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of methyl-diphenyl-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)silane;titanium(4+);trichloride?
methyl-diphenyl-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)silane;titanium(4+);trichloride has a molecular weight of 457.73 g/mol, XLogP of -4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-diphenyl-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)silane;titanium(4+);trichloride is sourced from PubChem (CID 173383553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).