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

C36H45Cl3SiTi — CID 173384117

IUPACtitanium(4+);tris(3,5-diethylphenyl)-(2-methylcyclopenta-1,3-dien-1-yl)silane;trichloride
SMILESCCc1cc(CC)cc([Si](C2=C(C)[C-]=CC2)(c2cc(CC)cc(CC)c2)c2cc(CC)cc(CC)c2)c1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C36H45Si.3ClH.Ti/c1-8-27-17-28(9-2)21-33(20-27)37(36-16-14-15-26(36)7,34-22-29(10-3)18-30(11-4)23-34)35-24-31(12-5)19-32(13-6)25-35;;;;/h14,17-25H,8-13,16H2,1-7H3;3*1H;/q-1;;;;+4/p-3
InChIKeyXWUAPHYUSPEDGP-UHFFFAOYSA-K
MW660.07 g/mol
LogP-1.84
Rot. Bonds10

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

titanium(4+);tris(3,5-diethylphenyl)-(2-methylcyclopenta-1,3-dien-1-yl)silane;trichloride (PubChem CID 173384117) has the molecular formula C36H45Cl3SiTi and a molecular weight of 660.07 g/mol. Its IUPAC name is titanium(4+);tris(3,5-diethylphenyl)-(2-methylcyclopenta-1,3-dien-1-yl)silane;trichloride.

Molecular Properties

Compound Nametitanium(4+);tris(3,5-diethylphenyl)-(2-methylcyclopenta-1,3-dien-1-yl)silane;trichloride
PubChem CID173384117
Molecular FormulaC36H45Cl3SiTi
Molecular Weight660.07 g/mol
Exact Mass658.18
IUPAC Nametitanium(4+);tris(3,5-diethylphenyl)-(2-methylcyclopenta-1,3-dien-1-yl)silane;trichloride
SMILESCCc1cc(CC)cc([Si](C2=C(C)[C-]=CC2)(c2cc(CC)cc(CC)c2)c2cc(CC)cc(CC)c2)c1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C36H45Si.3ClH.Ti/c1-8-27-17-28(9-2)21-33(20-27)37(36-16-14-15-26(36)7,34-22-29(10-3)18-30(11-4)23-34)35-24-31(12-5)19-32(13-6)25-35;;;;/h14,17-25H,8-13,16H2,1-7H3;3*1H;/q-1;;;;+4/p-3
InChIKeyXWUAPHYUSPEDGP-UHFFFAOYSA-K
XLogP-1.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.07
LogP ≤ 5-1.84
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-diethylphenyl)-(2-methylcyclopenta-1,3-dien-1-yl)silane;trichloride?
The IUPAC name of titanium(4+);tris(3,5-diethylphenyl)-(2-methylcyclopenta-1,3-dien-1-yl)silane;trichloride (CID 173384117) is titanium(4+);tris(3,5-diethylphenyl)-(2-methylcyclopenta-1,3-dien-1-yl)silane;trichloride.
What is the SMILES notation for titanium(4+);tris(3,5-diethylphenyl)-(2-methylcyclopenta-1,3-dien-1-yl)silane;trichloride?
The canonical SMILES for titanium(4+);tris(3,5-diethylphenyl)-(2-methylcyclopenta-1,3-dien-1-yl)silane;trichloride is CCc1cc(CC)cc([Si](C2=C(C)[C-]=CC2)(c2cc(CC)cc(CC)c2)c2cc(CC)cc(CC)c2)c1.[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of titanium(4+);tris(3,5-diethylphenyl)-(2-methylcyclopenta-1,3-dien-1-yl)silane;trichloride?
The InChIKey is XWUAPHYUSPEDGP-UHFFFAOYSA-K. The full InChI is InChI=1S/C36H45Si.3ClH.Ti/c1-8-27-17-28(9-2)21-33(20-27)37(36-16-14-15-26(36)7,34-22-29(10-3)18-30(11-4)23-34)35-24-31(12-5)19-32(13-6)25-35;;;;/h14,17-25H,8-13,16H2,1-7H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of titanium(4+);tris(3,5-diethylphenyl)-(2-methylcyclopenta-1,3-dien-1-yl)silane;trichloride?
titanium(4+);tris(3,5-diethylphenyl)-(2-methylcyclopenta-1,3-dien-1-yl)silane;trichloride has a molecular weight of 660.07 g/mol, XLogP of -1.84, 10 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-diethylphenyl)-(2-methylcyclopenta-1,3-dien-1-yl)silane;trichloride is sourced from PubChem (CID 173384117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).