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

C35H35Cl3SiTi — CID 173383422

IUPACtitanium(4+);tris(3,5-dimethylphenyl)-(2-phenylcyclopenta-1,3-dien-1-yl)silane;trichloride
SMILESCc1cc(C)cc([Si](C2=C(c3ccccc3)[C-]=CC2)(c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)c1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C35H35Si.3ClH.Ti/c1-24-15-25(2)19-31(18-24)36(32-20-26(3)16-27(4)21-32,33-22-28(5)17-29(6)23-33)35-14-10-13-34(35)30-11-8-7-9-12-30;;;;/h7-12,15-23H,14H2,1-6H3;3*1H;/q-1;;;;+4/p-3
InChIKeyHZELCGKDOZPRRM-UHFFFAOYSA-K
MW637.98 g/mol
LogP-2.23
Rot. Bonds5

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

titanium(4+);tris(3,5-dimethylphenyl)-(2-phenylcyclopenta-1,3-dien-1-yl)silane;trichloride (PubChem CID 173383422) has the molecular formula C35H35Cl3SiTi and a molecular weight of 637.98 g/mol. Its IUPAC name is titanium(4+);tris(3,5-dimethylphenyl)-(2-phenylcyclopenta-1,3-dien-1-yl)silane;trichloride.

Molecular Properties

Compound Nametitanium(4+);tris(3,5-dimethylphenyl)-(2-phenylcyclopenta-1,3-dien-1-yl)silane;trichloride
PubChem CID173383422
Molecular FormulaC35H35Cl3SiTi
Molecular Weight637.98 g/mol
Exact Mass636.11
IUPAC Nametitanium(4+);tris(3,5-dimethylphenyl)-(2-phenylcyclopenta-1,3-dien-1-yl)silane;trichloride
SMILESCc1cc(C)cc([Si](C2=C(c3ccccc3)[C-]=CC2)(c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)c1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C35H35Si.3ClH.Ti/c1-24-15-25(2)19-31(18-24)36(32-20-26(3)16-27(4)21-32,33-22-28(5)17-29(6)23-33)35-14-10-13-34(35)30-11-8-7-9-12-30;;;;/h7-12,15-23H,14H2,1-6H3;3*1H;/q-1;;;;+4/p-3
InChIKeyHZELCGKDOZPRRM-UHFFFAOYSA-K
XLogP-2.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.98
LogP ≤ 5-2.23
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-phenylcyclopenta-1,3-dien-1-yl)silane;trichloride?
The IUPAC name of titanium(4+);tris(3,5-dimethylphenyl)-(2-phenylcyclopenta-1,3-dien-1-yl)silane;trichloride (CID 173383422) is titanium(4+);tris(3,5-dimethylphenyl)-(2-phenylcyclopenta-1,3-dien-1-yl)silane;trichloride.
What is the SMILES notation for titanium(4+);tris(3,5-dimethylphenyl)-(2-phenylcyclopenta-1,3-dien-1-yl)silane;trichloride?
The canonical SMILES for titanium(4+);tris(3,5-dimethylphenyl)-(2-phenylcyclopenta-1,3-dien-1-yl)silane;trichloride is Cc1cc(C)cc([Si](C2=C(c3ccccc3)[C-]=CC2)(c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)c1.[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of titanium(4+);tris(3,5-dimethylphenyl)-(2-phenylcyclopenta-1,3-dien-1-yl)silane;trichloride?
The InChIKey is HZELCGKDOZPRRM-UHFFFAOYSA-K. The full InChI is InChI=1S/C35H35Si.3ClH.Ti/c1-24-15-25(2)19-31(18-24)36(32-20-26(3)16-27(4)21-32,33-22-28(5)17-29(6)23-33)35-14-10-13-34(35)30-11-8-7-9-12-30;;;;/h7-12,15-23H,14H2,1-6H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of titanium(4+);tris(3,5-dimethylphenyl)-(2-phenylcyclopenta-1,3-dien-1-yl)silane;trichloride?
titanium(4+);tris(3,5-dimethylphenyl)-(2-phenylcyclopenta-1,3-dien-1-yl)silane;trichloride has a molecular weight of 637.98 g/mol, XLogP of -2.23, 5 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-phenylcyclopenta-1,3-dien-1-yl)silane;trichloride is sourced from PubChem (CID 173383422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).