(2-butan-2-yl-3-pentylcyclopenta-1,4-dien-1-yl)-(2,4,6-trimethylphenyl)silane;titanium(4+);trichloride

C23H35Cl3SiTi — CID 158144375

IUPAC(2-butan-2-yl-3-pentylcyclopenta-1,4-dien-1-yl)-(2,4,6-trimethylphenyl)silane;titanium(4+);trichloride
SMILESCCCCC[c-]1ccc([SiH2]c2c(C)cc(C)cc2C)c1C(C)CC.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C23H35Si.3ClH.Ti/c1-7-9-10-11-20-12-13-21(22(20)17(4)8-2)24-23-18(5)14-16(3)15-19(23)6;;;;/h12-15,17H,7-11,24H2,1-6H3;3*1H;/q-1;;;;+4/p-3
InChIKeyNXJXZUNHIIRFJG-UHFFFAOYSA-K
MW493.85 g/mol
LogP-4.29
Rot. Bonds8

About (2-butan-2-yl-3-pentylcyclopenta-1,4-dien-1-yl)-(2,4,6-trimethylphenyl)silane;titanium(4+);trichloride

(2-butan-2-yl-3-pentylcyclopenta-1,4-dien-1-yl)-(2,4,6-trimethylphenyl)silane;titanium(4+);trichloride (PubChem CID 158144375) has the molecular formula C23H35Cl3SiTi and a molecular weight of 493.85 g/mol. Its IUPAC name is (2-butan-2-yl-3-pentylcyclopenta-1,4-dien-1-yl)-(2,4,6-trimethylphenyl)silane;titanium(4+);trichloride.

Molecular Properties

Compound Name(2-butan-2-yl-3-pentylcyclopenta-1,4-dien-1-yl)-(2,4,6-trimethylphenyl)silane;titanium(4+);trichloride
PubChem CID158144375
Molecular FormulaC23H35Cl3SiTi
Molecular Weight493.85 g/mol
Exact Mass492.11
IUPAC Name(2-butan-2-yl-3-pentylcyclopenta-1,4-dien-1-yl)-(2,4,6-trimethylphenyl)silane;titanium(4+);trichloride
SMILESCCCCC[c-]1ccc([SiH2]c2c(C)cc(C)cc2C)c1C(C)CC.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C23H35Si.3ClH.Ti/c1-7-9-10-11-20-12-13-21(22(20)17(4)8-2)24-23-18(5)14-16(3)15-19(23)6;;;;/h12-15,17H,7-11,24H2,1-6H3;3*1H;/q-1;;;;+4/p-3
InChIKeyNXJXZUNHIIRFJG-UHFFFAOYSA-K
XLogP-4.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.85
LogP ≤ 5-4.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butan-2-yl-3-pentylcyclopenta-1,4-dien-1-yl)-(2,4,6-trimethylphenyl)silane;titanium(4+);trichloride?
The IUPAC name of (2-butan-2-yl-3-pentylcyclopenta-1,4-dien-1-yl)-(2,4,6-trimethylphenyl)silane;titanium(4+);trichloride (CID 158144375) is (2-butan-2-yl-3-pentylcyclopenta-1,4-dien-1-yl)-(2,4,6-trimethylphenyl)silane;titanium(4+);trichloride.
What is the SMILES notation for (2-butan-2-yl-3-pentylcyclopenta-1,4-dien-1-yl)-(2,4,6-trimethylphenyl)silane;titanium(4+);trichloride?
The canonical SMILES for (2-butan-2-yl-3-pentylcyclopenta-1,4-dien-1-yl)-(2,4,6-trimethylphenyl)silane;titanium(4+);trichloride is CCCCC[c-]1ccc([SiH2]c2c(C)cc(C)cc2C)c1C(C)CC.[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of (2-butan-2-yl-3-pentylcyclopenta-1,4-dien-1-yl)-(2,4,6-trimethylphenyl)silane;titanium(4+);trichloride?
The InChIKey is NXJXZUNHIIRFJG-UHFFFAOYSA-K. The full InChI is InChI=1S/C23H35Si.3ClH.Ti/c1-7-9-10-11-20-12-13-21(22(20)17(4)8-2)24-23-18(5)14-16(3)15-19(23)6;;;;/h12-15,17H,7-11,24H2,1-6H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of (2-butan-2-yl-3-pentylcyclopenta-1,4-dien-1-yl)-(2,4,6-trimethylphenyl)silane;titanium(4+);trichloride?
(2-butan-2-yl-3-pentylcyclopenta-1,4-dien-1-yl)-(2,4,6-trimethylphenyl)silane;titanium(4+);trichloride has a molecular weight of 493.85 g/mol, XLogP of -4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butan-2-yl-3-pentylcyclopenta-1,4-dien-1-yl)-(2,4,6-trimethylphenyl)silane;titanium(4+);trichloride is sourced from PubChem (CID 158144375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).