(2,4-dimethylcyclopenta-1,3-dien-1-yl)-tris(3-methylphenyl)silane;titanium(4+);trichloride

C28H29Cl3SiTi — CID 173383979

IUPAC(2,4-dimethylcyclopenta-1,3-dien-1-yl)-tris(3-methylphenyl)silane;titanium(4+);trichloride
SMILESCC1=[C-]C(C)=C([Si](c2cccc(C)c2)(c2cccc(C)c2)c2cccc(C)c2)C1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C28H29Si.3ClH.Ti/c1-20-9-6-12-25(16-20)29(26-13-7-10-21(2)17-26,27-14-8-11-22(3)18-27)28-19-23(4)15-24(28)5;;;;/h6-14,16-18H,19H2,1-5H3;3*1H;/q-1;;;;+4/p-3
InChIKeyGVCBFOFVCCOTKQ-UHFFFAOYSA-K
MW547.85 g/mol
LogP-3.90
Rot. Bonds4

About (2,4-dimethylcyclopenta-1,3-dien-1-yl)-tris(3-methylphenyl)silane;titanium(4+);trichloride

(2,4-dimethylcyclopenta-1,3-dien-1-yl)-tris(3-methylphenyl)silane;titanium(4+);trichloride (PubChem CID 173383979) has the molecular formula C28H29Cl3SiTi and a molecular weight of 547.85 g/mol. Its IUPAC name is (2,4-dimethylcyclopenta-1,3-dien-1-yl)-tris(3-methylphenyl)silane;titanium(4+);trichloride.

Molecular Properties

Compound Name(2,4-dimethylcyclopenta-1,3-dien-1-yl)-tris(3-methylphenyl)silane;titanium(4+);trichloride
PubChem CID173383979
Molecular FormulaC28H29Cl3SiTi
Molecular Weight547.85 g/mol
Exact Mass546.06
IUPAC Name(2,4-dimethylcyclopenta-1,3-dien-1-yl)-tris(3-methylphenyl)silane;titanium(4+);trichloride
SMILESCC1=[C-]C(C)=C([Si](c2cccc(C)c2)(c2cccc(C)c2)c2cccc(C)c2)C1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C28H29Si.3ClH.Ti/c1-20-9-6-12-25(16-20)29(26-13-7-10-21(2)17-26,27-14-8-11-22(3)18-27)28-19-23(4)15-24(28)5;;;;/h6-14,16-18H,19H2,1-5H3;3*1H;/q-1;;;;+4/p-3
InChIKeyGVCBFOFVCCOTKQ-UHFFFAOYSA-K
XLogP-3.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.85
LogP ≤ 5-3.90
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 (2,4-dimethylcyclopenta-1,3-dien-1-yl)-tris(3-methylphenyl)silane;titanium(4+);trichloride?
The IUPAC name of (2,4-dimethylcyclopenta-1,3-dien-1-yl)-tris(3-methylphenyl)silane;titanium(4+);trichloride (CID 173383979) is (2,4-dimethylcyclopenta-1,3-dien-1-yl)-tris(3-methylphenyl)silane;titanium(4+);trichloride.
What is the SMILES notation for (2,4-dimethylcyclopenta-1,3-dien-1-yl)-tris(3-methylphenyl)silane;titanium(4+);trichloride?
The canonical SMILES for (2,4-dimethylcyclopenta-1,3-dien-1-yl)-tris(3-methylphenyl)silane;titanium(4+);trichloride is CC1=[C-]C(C)=C([Si](c2cccc(C)c2)(c2cccc(C)c2)c2cccc(C)c2)C1.[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of (2,4-dimethylcyclopenta-1,3-dien-1-yl)-tris(3-methylphenyl)silane;titanium(4+);trichloride?
The InChIKey is GVCBFOFVCCOTKQ-UHFFFAOYSA-K. The full InChI is InChI=1S/C28H29Si.3ClH.Ti/c1-20-9-6-12-25(16-20)29(26-13-7-10-21(2)17-26,27-14-8-11-22(3)18-27)28-19-23(4)15-24(28)5;;;;/h6-14,16-18H,19H2,1-5H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of (2,4-dimethylcyclopenta-1,3-dien-1-yl)-tris(3-methylphenyl)silane;titanium(4+);trichloride?
(2,4-dimethylcyclopenta-1,3-dien-1-yl)-tris(3-methylphenyl)silane;titanium(4+);trichloride has a molecular weight of 547.85 g/mol, XLogP of -3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylcyclopenta-1,3-dien-1-yl)-tris(3-methylphenyl)silane;titanium(4+);trichloride is sourced from PubChem (CID 173383979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).