[2-tert-butyl-1-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)cyclohexa-2,4-dien-1-yl]sulfanyl-trimethylsilane;titanium(3+);dichloride

C21H33Cl2SSiTi — CID 87975948

IUPAC[2-tert-butyl-1-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)cyclohexa-2,4-dien-1-yl]sulfanyl-trimethylsilane;titanium(3+);dichloride
SMILESCC(C)(C)C1=CC=CCC1(S[Si](C)(C)C)C(C)(C)C1=[C-]CC=C1.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C21H33SSi.2ClH.Ti/c1-19(2,3)18-15-11-12-16-21(18,22-23(6,7)8)20(4,5)17-13-9-10-14-17;;;/h9,11-13,15H,10,16H2,1-8H3;2*1H;/q-1;;;+3/p-2
InChIKeyGJTFXYLUPZPWES-UHFFFAOYSA-L
MW464.42 g/mol
LogP0.95
Rot. Bonds4

About [2-tert-butyl-1-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)cyclohexa-2,4-dien-1-yl]sulfanyl-trimethylsilane;titanium(3+);dichloride

[2-tert-butyl-1-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)cyclohexa-2,4-dien-1-yl]sulfanyl-trimethylsilane;titanium(3+);dichloride (PubChem CID 87975948) has the molecular formula C21H33Cl2SSiTi and a molecular weight of 464.42 g/mol. Its IUPAC name is [2-tert-butyl-1-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)cyclohexa-2,4-dien-1-yl]sulfanyl-trimethylsilane;titanium(3+);dichloride.

Molecular Properties

Compound Name[2-tert-butyl-1-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)cyclohexa-2,4-dien-1-yl]sulfanyl-trimethylsilane;titanium(3+);dichloride
PubChem CID87975948
Molecular FormulaC21H33Cl2SSiTi
Molecular Weight464.42 g/mol
Exact Mass463.09
IUPAC Name[2-tert-butyl-1-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)cyclohexa-2,4-dien-1-yl]sulfanyl-trimethylsilane;titanium(3+);dichloride
SMILESCC(C)(C)C1=CC=CCC1(S[Si](C)(C)C)C(C)(C)C1=[C-]CC=C1.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C21H33SSi.2ClH.Ti/c1-19(2,3)18-15-11-12-16-21(18,22-23(6,7)8)20(4,5)17-13-9-10-14-17;;;/h9,11-13,15H,10,16H2,1-8H3;2*1H;/q-1;;;+3/p-2
InChIKeyGJTFXYLUPZPWES-UHFFFAOYSA-L
XLogP0.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.42
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-1-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)cyclohexa-2,4-dien-1-yl]sulfanyl-trimethylsilane;titanium(3+);dichloride?
The IUPAC name of [2-tert-butyl-1-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)cyclohexa-2,4-dien-1-yl]sulfanyl-trimethylsilane;titanium(3+);dichloride (CID 87975948) is [2-tert-butyl-1-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)cyclohexa-2,4-dien-1-yl]sulfanyl-trimethylsilane;titanium(3+);dichloride.
What is the SMILES notation for [2-tert-butyl-1-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)cyclohexa-2,4-dien-1-yl]sulfanyl-trimethylsilane;titanium(3+);dichloride?
The canonical SMILES for [2-tert-butyl-1-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)cyclohexa-2,4-dien-1-yl]sulfanyl-trimethylsilane;titanium(3+);dichloride is CC(C)(C)C1=CC=CCC1(S[Si](C)(C)C)C(C)(C)C1=[C-]CC=C1.[Cl-].[Cl-].[Ti+3].
What is the InChIKey of [2-tert-butyl-1-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)cyclohexa-2,4-dien-1-yl]sulfanyl-trimethylsilane;titanium(3+);dichloride?
The InChIKey is GJTFXYLUPZPWES-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H33SSi.2ClH.Ti/c1-19(2,3)18-15-11-12-16-21(18,22-23(6,7)8)20(4,5)17-13-9-10-14-17;;;/h9,11-13,15H,10,16H2,1-8H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of [2-tert-butyl-1-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)cyclohexa-2,4-dien-1-yl]sulfanyl-trimethylsilane;titanium(3+);dichloride?
[2-tert-butyl-1-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)cyclohexa-2,4-dien-1-yl]sulfanyl-trimethylsilane;titanium(3+);dichloride has a molecular weight of 464.42 g/mol, XLogP of 0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-1-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)cyclohexa-2,4-dien-1-yl]sulfanyl-trimethylsilane;titanium(3+);dichloride is sourced from PubChem (CID 87975948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).