bis(3,5-diethylphenyl)-phenyl-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride

C35H43Cl3SiTi — CID 173473602

IUPACbis(3,5-diethylphenyl)-phenyl-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride
SMILESCCc1cc(CC)cc([Si](c2ccccc2)(c2cc(CC)cc(CC)c2)C2(C)[C-]=C(C)C(C)=C2C)c1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C35H43Si.3ClH.Ti/c1-9-28-18-29(10-2)21-33(20-28)36(32-16-14-13-15-17-32,35(8)24-25(5)26(6)27(35)7)34-22-30(11-3)19-31(12-4)23-34;;;;/h13-23H,9-12H2,1-8H3;3*1H;/q-1;;;;+4/p-3
InChIKeyLQVBDFQQJULABG-UHFFFAOYSA-K
MW646.04 g/mol
LogP-1.72
Rot. Bonds8

About bis(3,5-diethylphenyl)-phenyl-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride

bis(3,5-diethylphenyl)-phenyl-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride (PubChem CID 173473602) has the molecular formula C35H43Cl3SiTi and a molecular weight of 646.04 g/mol. Its IUPAC name is bis(3,5-diethylphenyl)-phenyl-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride.

Molecular Properties

Compound Namebis(3,5-diethylphenyl)-phenyl-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride
PubChem CID173473602
Molecular FormulaC35H43Cl3SiTi
Molecular Weight646.04 g/mol
Exact Mass644.17
IUPAC Namebis(3,5-diethylphenyl)-phenyl-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride
SMILESCCc1cc(CC)cc([Si](c2ccccc2)(c2cc(CC)cc(CC)c2)C2(C)[C-]=C(C)C(C)=C2C)c1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C35H43Si.3ClH.Ti/c1-9-28-18-29(10-2)21-33(20-28)36(32-16-14-13-15-17-32,35(8)24-25(5)26(6)27(35)7)34-22-30(11-3)19-31(12-4)23-34;;;;/h13-23H,9-12H2,1-8H3;3*1H;/q-1;;;;+4/p-3
InChIKeyLQVBDFQQJULABG-UHFFFAOYSA-K
XLogP-1.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.04
LogP ≤ 5-1.72
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 bis(3,5-diethylphenyl)-phenyl-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride?
The IUPAC name of bis(3,5-diethylphenyl)-phenyl-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride (CID 173473602) is bis(3,5-diethylphenyl)-phenyl-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride.
What is the SMILES notation for bis(3,5-diethylphenyl)-phenyl-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride?
The canonical SMILES for bis(3,5-diethylphenyl)-phenyl-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride is CCc1cc(CC)cc([Si](c2ccccc2)(c2cc(CC)cc(CC)c2)C2(C)[C-]=C(C)C(C)=C2C)c1.[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of bis(3,5-diethylphenyl)-phenyl-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride?
The InChIKey is LQVBDFQQJULABG-UHFFFAOYSA-K. The full InChI is InChI=1S/C35H43Si.3ClH.Ti/c1-9-28-18-29(10-2)21-33(20-28)36(32-16-14-13-15-17-32,35(8)24-25(5)26(6)27(35)7)34-22-30(11-3)19-31(12-4)23-34;;;;/h13-23H,9-12H2,1-8H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of bis(3,5-diethylphenyl)-phenyl-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride?
bis(3,5-diethylphenyl)-phenyl-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride has a molecular weight of 646.04 g/mol, XLogP of -1.72, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,5-diethylphenyl)-phenyl-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride is sourced from PubChem (CID 173473602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).