titanium(4+);tris(3,5-dimethylphenyl)-(2-methylcyclopenta-2,4-dien-1-yl)silane;trichloride

C30H33Cl3SiTi — CID 159500211

IUPACtitanium(4+);tris(3,5-dimethylphenyl)-(2-methylcyclopenta-2,4-dien-1-yl)silane;trichloride
SMILESCc1cc(C)cc([Si](c2cc(C)cc(C)c2)(c2cc(C)cc(C)c2)[c-]2cccc2C)c1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C30H33Si.3ClH.Ti/c1-20-11-21(2)15-27(14-20)31(30-10-8-9-26(30)7,28-16-22(3)12-23(4)17-28)29-18-24(5)13-25(6)19-29;;;;/h8-19H,1-7H3;3*1H;/q-1;;;;+4/p-3
InChIKeyWWOAVDAYEGQYDZ-UHFFFAOYSA-K
MW575.91 g/mol
LogP-4.05
Rot. Bonds4

About titanium(4+);tris(3,5-dimethylphenyl)-(2-methylcyclopenta-2,4-dien-1-yl)silane;trichloride

titanium(4+);tris(3,5-dimethylphenyl)-(2-methylcyclopenta-2,4-dien-1-yl)silane;trichloride (PubChem CID 159500211) has the molecular formula C30H33Cl3SiTi and a molecular weight of 575.91 g/mol. Its IUPAC name is titanium(4+);tris(3,5-dimethylphenyl)-(2-methylcyclopenta-2,4-dien-1-yl)silane;trichloride.

Molecular Properties

Compound Nametitanium(4+);tris(3,5-dimethylphenyl)-(2-methylcyclopenta-2,4-dien-1-yl)silane;trichloride
PubChem CID159500211
Molecular FormulaC30H33Cl3SiTi
Molecular Weight575.91 g/mol
Exact Mass574.09
IUPAC Nametitanium(4+);tris(3,5-dimethylphenyl)-(2-methylcyclopenta-2,4-dien-1-yl)silane;trichloride
SMILESCc1cc(C)cc([Si](c2cc(C)cc(C)c2)(c2cc(C)cc(C)c2)[c-]2cccc2C)c1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C30H33Si.3ClH.Ti/c1-20-11-21(2)15-27(14-20)31(30-10-8-9-26(30)7,28-16-22(3)12-23(4)17-28)29-18-24(5)13-25(6)19-29;;;;/h8-19H,1-7H3;3*1H;/q-1;;;;+4/p-3
InChIKeyWWOAVDAYEGQYDZ-UHFFFAOYSA-K
XLogP-4.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.91
LogP ≤ 5-4.05
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(3,5-dimethylphenyl)-(2-methylcyclopenta-2,4-dien-1-yl)silane;trichloride?
The IUPAC name of titanium(4+);tris(3,5-dimethylphenyl)-(2-methylcyclopenta-2,4-dien-1-yl)silane;trichloride (CID 159500211) is titanium(4+);tris(3,5-dimethylphenyl)-(2-methylcyclopenta-2,4-dien-1-yl)silane;trichloride.
What is the SMILES notation for titanium(4+);tris(3,5-dimethylphenyl)-(2-methylcyclopenta-2,4-dien-1-yl)silane;trichloride?
The canonical SMILES for titanium(4+);tris(3,5-dimethylphenyl)-(2-methylcyclopenta-2,4-dien-1-yl)silane;trichloride is Cc1cc(C)cc([Si](c2cc(C)cc(C)c2)(c2cc(C)cc(C)c2)[c-]2cccc2C)c1.[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of titanium(4+);tris(3,5-dimethylphenyl)-(2-methylcyclopenta-2,4-dien-1-yl)silane;trichloride?
The InChIKey is WWOAVDAYEGQYDZ-UHFFFAOYSA-K. The full InChI is InChI=1S/C30H33Si.3ClH.Ti/c1-20-11-21(2)15-27(14-20)31(30-10-8-9-26(30)7,28-16-22(3)12-23(4)17-28)29-18-24(5)13-25(6)19-29;;;;/h8-19H,1-7H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of titanium(4+);tris(3,5-dimethylphenyl)-(2-methylcyclopenta-2,4-dien-1-yl)silane;trichloride?
titanium(4+);tris(3,5-dimethylphenyl)-(2-methylcyclopenta-2,4-dien-1-yl)silane;trichloride has a molecular weight of 575.91 g/mol, XLogP of -4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for titanium(4+);tris(3,5-dimethylphenyl)-(2-methylcyclopenta-2,4-dien-1-yl)silane;trichloride is sourced from PubChem (CID 159500211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).