2,3,3a,4-tetrahydroinden-1-id-1-yl-tris(3,5-dimethylphenyl)silane;titanium(4+);trichloride

C33H37Cl3SiTi — CID 159960926

IUPAC2,3,3a,4-tetrahydroinden-1-id-1-yl-tris(3,5-dimethylphenyl)silane;titanium(4+);trichloride
SMILESCc1cc(C)cc([Si](c2cc(C)cc(C)c2)(c2cc(C)cc(C)c2)[C-]2CCC3CC=CC=C23)c1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C33H37Si.3ClH.Ti/c1-22-13-23(2)17-29(16-22)34(30-18-24(3)14-25(4)19-30,31-20-26(5)15-27(6)21-31)33-12-11-28-9-7-8-10-32(28)33;;;;/h7-8,10,13-21,28H,9,11-12H2,1-6H3;3*1H;/q-1;;;;+4/p-3
InChIKeyAQNYENYUKKWHKC-UHFFFAOYSA-K
MW615.97 g/mol
LogP-2.57
Rot. Bonds4

About 2,3,3a,4-tetrahydroinden-1-id-1-yl-tris(3,5-dimethylphenyl)silane;titanium(4+);trichloride

2,3,3a,4-tetrahydroinden-1-id-1-yl-tris(3,5-dimethylphenyl)silane;titanium(4+);trichloride (PubChem CID 159960926) has the molecular formula C33H37Cl3SiTi and a molecular weight of 615.97 g/mol. Its IUPAC name is 2,3,3a,4-tetrahydroinden-1-id-1-yl-tris(3,5-dimethylphenyl)silane;titanium(4+);trichloride.

Molecular Properties

Compound Name2,3,3a,4-tetrahydroinden-1-id-1-yl-tris(3,5-dimethylphenyl)silane;titanium(4+);trichloride
PubChem CID159960926
Molecular FormulaC33H37Cl3SiTi
Molecular Weight615.97 g/mol
Exact Mass614.12
IUPAC Name2,3,3a,4-tetrahydroinden-1-id-1-yl-tris(3,5-dimethylphenyl)silane;titanium(4+);trichloride
SMILESCc1cc(C)cc([Si](c2cc(C)cc(C)c2)(c2cc(C)cc(C)c2)[C-]2CCC3CC=CC=C23)c1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C33H37Si.3ClH.Ti/c1-22-13-23(2)17-29(16-22)34(30-18-24(3)14-25(4)19-30,31-20-26(5)15-27(6)21-31)33-12-11-28-9-7-8-10-32(28)33;;;;/h7-8,10,13-21,28H,9,11-12H2,1-6H3;3*1H;/q-1;;;;+4/p-3
InChIKeyAQNYENYUKKWHKC-UHFFFAOYSA-K
XLogP-2.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.97
LogP ≤ 5-2.57
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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Related Compounds

2,3,3a,4-tetrahydroinden-1-id-1-yl-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride
CID 162242567
2,3,3a,4-tetrahydroinden-1-id-1-yl-tris(3,5-ditert-butylphenyl)silane;titanium(4+);trichloride
CID 157263207
2,3,3a,4-tetrahydroinden-1-id-1-yl-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride
CID 159527380
bis(3-methyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(2+)
CID 154115178
3-(2,2-dimethyl-1,1-diphenylpropyl)-1,2,7,7a-tetrahydroinden-3-ide;titanium(4+);trichloride
CID 160652383
2-methyl-3-[tris(3,5-dimethylphenyl)methyl]-1,2,7,7a-tetrahydroinden-3-ide;titanium(4+);trichloride
CID 157257314
bis(3-butyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(4+);dibromide
CID 162191169
bis(3-cyclohexyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(4+);dibromide
CID 158328442
titanium(4+);tris(3,5-dimethylphenyl)-(2-methylcyclopenta-2,4-dien-1-yl)silane;trichloride
CID 159500211
(2-methyl-2,3,3a,4-tetrahydro-1H-inden-1-yl)-tris(3-methylphenyl)silane
CID 140588913
bis(2,3-dimethyl-1,2,7,7a-tetrahydroinden-3-ide);zirconium(4+);dibromide
CID 158135805
zinc;2,3,3a,4-tetrahydro-1H-inden-1-ide;dichloride
CID 172750129

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4-tetrahydroinden-1-id-1-yl-tris(3,5-dimethylphenyl)silane;titanium(4+);trichloride?
The IUPAC name of 2,3,3a,4-tetrahydroinden-1-id-1-yl-tris(3,5-dimethylphenyl)silane;titanium(4+);trichloride (CID 159960926) is 2,3,3a,4-tetrahydroinden-1-id-1-yl-tris(3,5-dimethylphenyl)silane;titanium(4+);trichloride.
What is the SMILES notation for 2,3,3a,4-tetrahydroinden-1-id-1-yl-tris(3,5-dimethylphenyl)silane;titanium(4+);trichloride?
The canonical SMILES for 2,3,3a,4-tetrahydroinden-1-id-1-yl-tris(3,5-dimethylphenyl)silane;titanium(4+);trichloride is Cc1cc(C)cc([Si](c2cc(C)cc(C)c2)(c2cc(C)cc(C)c2)[C-]2CCC3CC=CC=C23)c1.[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of 2,3,3a,4-tetrahydroinden-1-id-1-yl-tris(3,5-dimethylphenyl)silane;titanium(4+);trichloride?
The InChIKey is AQNYENYUKKWHKC-UHFFFAOYSA-K. The full InChI is InChI=1S/C33H37Si.3ClH.Ti/c1-22-13-23(2)17-29(16-22)34(30-18-24(3)14-25(4)19-30,31-20-26(5)15-27(6)21-31)33-12-11-28-9-7-8-10-32(28)33;;;;/h7-8,10,13-21,28H,9,11-12H2,1-6H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of 2,3,3a,4-tetrahydroinden-1-id-1-yl-tris(3,5-dimethylphenyl)silane;titanium(4+);trichloride?
2,3,3a,4-tetrahydroinden-1-id-1-yl-tris(3,5-dimethylphenyl)silane;titanium(4+);trichloride has a molecular weight of 615.97 g/mol, XLogP of -2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4-tetrahydroinden-1-id-1-yl-tris(3,5-dimethylphenyl)silane;titanium(4+);trichloride is sourced from PubChem (CID 159960926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).