[5-[bis(3,5-dimethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]-trimethylsilane;titanium(4+);trichloride

C25H31Cl3SiTi — CID 173472900

IUPAC[5-[bis(3,5-dimethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]-trimethylsilane;titanium(4+);trichloride
SMILESCc1cc(C)cc(C(C2=CC[C-]=C2[Si](C)(C)C)c2cc(C)cc(C)c2)c1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C25H31Si.3ClH.Ti/c1-17-11-18(2)14-21(13-17)25(22-15-19(3)12-20(4)16-22)23-9-8-10-24(23)26(5,6)7;;;;/h9,11-16,25H,8H2,1-7H3;3*1H;/q-1;;;;+4/p-3
InChIKeyYHCGPKJXASZXLT-UHFFFAOYSA-K
MW513.84 g/mol
LogP-2.00
Rot. Bonds4

About [5-[bis(3,5-dimethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]-trimethylsilane;titanium(4+);trichloride

[5-[bis(3,5-dimethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]-trimethylsilane;titanium(4+);trichloride (PubChem CID 173472900) has the molecular formula C25H31Cl3SiTi and a molecular weight of 513.84 g/mol. Its IUPAC name is [5-[bis(3,5-dimethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]-trimethylsilane;titanium(4+);trichloride.

Molecular Properties

Compound Name[5-[bis(3,5-dimethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]-trimethylsilane;titanium(4+);trichloride
PubChem CID173472900
Molecular FormulaC25H31Cl3SiTi
Molecular Weight513.84 g/mol
Exact Mass512.07
IUPAC Name[5-[bis(3,5-dimethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]-trimethylsilane;titanium(4+);trichloride
SMILESCc1cc(C)cc(C(C2=CC[C-]=C2[Si](C)(C)C)c2cc(C)cc(C)c2)c1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C25H31Si.3ClH.Ti/c1-17-11-18(2)14-21(13-17)25(22-15-19(3)12-20(4)16-22)23-9-8-10-24(23)26(5,6)7;;;;/h9,11-16,25H,8H2,1-7H3;3*1H;/q-1;;;;+4/p-3
InChIKeyYHCGPKJXASZXLT-UHFFFAOYSA-K
XLogP-2.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.84
LogP ≤ 5-2.00
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'}

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Related Compounds

(5-butan-2-ylcyclopenta-1,4-dien-1-yl)-(3,5-ditert-butylphenyl)-bis(3,5-dimethylphenyl)silane;titanium(4+);trichloride
CID 173474436
butyl-methyl-(5-methylcyclopenta-1,4-dien-1-yl)-(2,4,6-trimethylphenyl)silane;titanium(4+);trichloride
CID 173384431
bis(trimethyl-(5-trimethylsilylcyclopenta-1,4-dien-1-yl)silane);uranium(2+)
CID 21245685
(5-propan-2-ylcyclopenta-1,4-dien-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride
CID 173473555
(5-tert-butylcyclopenta-1,4-dien-1-yl)-bis(3,5-dimethylphenyl)-methylsilane;titanium(4+);trichloride
CID 173384528
butyl-(5-ethylcyclopenta-1,4-dien-1-yl)-methyl-(2,4,6-trimethylphenyl)silane;titanium(4+);trichloride
CID 173384538
bis(trimethyl-(5-methylcyclopenta-1,4-dien-1-yl)silane);zirconium(4+);dichloride
CID 87136873
(3,5-dimethylphenyl)-dimethyl-(5-methylcyclopenta-1,4-dien-1-yl)silane;titanium;trihydrochloride
CID 173474696
(5-tert-butylcyclopenta-1,4-dien-1-yl)-(3,5-ditert-butylphenyl)-(3,5-diethylphenyl)-(3,5-dimethylphenyl)silane;titanium(4+);trichloride
CID 173473569
ethyl-methyl-phenyl-(5-phenylcyclopenta-1,4-dien-1-yl)silane;titanium(4+);trichloride
CID 173383302
titanium(4+);tris(3,5-dibenzylphenyl)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;trichloride
CID 173473159
1-[(3,5-dimethylphenyl)-phenylmethyl]-3,5-dimethylbenzene;ethane
CID 145412167

Frequently Asked Questions

What is the IUPAC name of [5-[bis(3,5-dimethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]-trimethylsilane;titanium(4+);trichloride?
The IUPAC name of [5-[bis(3,5-dimethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]-trimethylsilane;titanium(4+);trichloride (CID 173472900) is [5-[bis(3,5-dimethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]-trimethylsilane;titanium(4+);trichloride.
What is the SMILES notation for [5-[bis(3,5-dimethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]-trimethylsilane;titanium(4+);trichloride?
The canonical SMILES for [5-[bis(3,5-dimethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]-trimethylsilane;titanium(4+);trichloride is Cc1cc(C)cc(C(C2=CC[C-]=C2[Si](C)(C)C)c2cc(C)cc(C)c2)c1.[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of [5-[bis(3,5-dimethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]-trimethylsilane;titanium(4+);trichloride?
The InChIKey is YHCGPKJXASZXLT-UHFFFAOYSA-K. The full InChI is InChI=1S/C25H31Si.3ClH.Ti/c1-17-11-18(2)14-21(13-17)25(22-15-19(3)12-20(4)16-22)23-9-8-10-24(23)26(5,6)7;;;;/h9,11-16,25H,8H2,1-7H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of [5-[bis(3,5-dimethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]-trimethylsilane;titanium(4+);trichloride?
[5-[bis(3,5-dimethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]-trimethylsilane;titanium(4+);trichloride has a molecular weight of 513.84 g/mol, XLogP of -2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[bis(3,5-dimethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]-trimethylsilane;titanium(4+);trichloride is sourced from PubChem (CID 173472900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).