(5-ethylcyclopenta-1,4-dien-1-yl)-tris(3-methylphenyl)silane;titanium;trihydrochloride

C28H32Cl3SiTi- — CID 173474728

IUPAC(5-ethylcyclopenta-1,4-dien-1-yl)-tris(3-methylphenyl)silane;titanium;trihydrochloride
SMILESCCC1=CC[C-]=C1[Si](c1cccc(C)c1)(c1cccc(C)c1)c1cccc(C)c1.Cl.Cl.Cl.[Ti]
InChIInChI=1S/C28H29Si.3ClH.Ti/c1-5-24-13-9-17-28(24)29(25-14-6-10-21(2)18-25,26-15-7-11-22(3)19-26)27-16-8-12-23(4)20-27;;;;/h6-8,10-16,18-20H,5,9H2,1-4H3;3*1H;/q-1;;;;
InChIKeyKJJLQYWEYIUJLW-UHFFFAOYSA-N
MW550.88 g/mol
LogP6.35
Rot. Bonds5

About (5-ethylcyclopenta-1,4-dien-1-yl)-tris(3-methylphenyl)silane;titanium;trihydrochloride

(5-ethylcyclopenta-1,4-dien-1-yl)-tris(3-methylphenyl)silane;titanium;trihydrochloride (PubChem CID 173474728) has the molecular formula C28H32Cl3SiTi- and a molecular weight of 550.88 g/mol. Its IUPAC name is (5-ethylcyclopenta-1,4-dien-1-yl)-tris(3-methylphenyl)silane;titanium;trihydrochloride.

Molecular Properties

Compound Name(5-ethylcyclopenta-1,4-dien-1-yl)-tris(3-methylphenyl)silane;titanium;trihydrochloride
PubChem CID173474728
Molecular FormulaC28H32Cl3SiTi-
Molecular Weight550.88 g/mol
Exact Mass549.08
IUPAC Name(5-ethylcyclopenta-1,4-dien-1-yl)-tris(3-methylphenyl)silane;titanium;trihydrochloride
SMILESCCC1=CC[C-]=C1[Si](c1cccc(C)c1)(c1cccc(C)c1)c1cccc(C)c1.Cl.Cl.Cl.[Ti]
InChIInChI=1S/C28H29Si.3ClH.Ti/c1-5-24-13-9-17-28(24)29(25-14-6-10-21(2)18-25,26-15-7-11-22(3)19-26)27-16-8-12-23(4)20-27;;;;/h6-8,10-16,18-20H,5,9H2,1-4H3;3*1H;/q-1;;;;
InChIKeyKJJLQYWEYIUJLW-UHFFFAOYSA-N
XLogP6.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.88
LogP ≤ 56.35
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

titanium(4+);tris(3,5-diphenylphenyl)-(5-propylcyclopenta-1,4-dien-1-yl)silane;trichloride
CID 173473889
bis(2-ethyl-3-methylcyclopenta-1,3-diene);zirconium(2+);dihydrochloride
CID 87674700
ethyl-methyl-bis(3-methylphenyl)silane
CID 58460541
(3-tert-butylcyclopenta-1,3-dien-1-yl)-tris(3-methylphenyl)silane
CID 140588612
dichloro-ethyl-(3-methylphenyl)silane
CID 15514735
(3-methylphenyl)-tripropylsilane
CID 101204991
(5-tert-butylcyclopenta-1,4-dien-1-yl)-(3,5-ditert-butylphenyl)-(3,5-diethylphenyl)-(3,5-dimethylphenyl)silane;titanium(4+);trichloride
CID 173473569
(5-propan-2-ylcyclopenta-1,4-dien-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride
CID 173473555
(2,4-dimethylcyclopenta-1,3-dien-1-yl)-tris(3-methylphenyl)silane;titanium(4+);trichloride
CID 173383979
(5-butan-2-ylcyclopenta-1,4-dien-1-yl)-(3,5-ditert-butylphenyl)-bis(3,5-dimethylphenyl)silane;titanium(4+);trichloride
CID 173474436
chloro-(chloromethyl)-bis(3-methylphenyl)silane
CID 139686300
ethane;propane;1,3-xylene
CID 144528046

Frequently Asked Questions

What is the IUPAC name of (5-ethylcyclopenta-1,4-dien-1-yl)-tris(3-methylphenyl)silane;titanium;trihydrochloride?
The IUPAC name of (5-ethylcyclopenta-1,4-dien-1-yl)-tris(3-methylphenyl)silane;titanium;trihydrochloride (CID 173474728) is (5-ethylcyclopenta-1,4-dien-1-yl)-tris(3-methylphenyl)silane;titanium;trihydrochloride.
What is the SMILES notation for (5-ethylcyclopenta-1,4-dien-1-yl)-tris(3-methylphenyl)silane;titanium;trihydrochloride?
The canonical SMILES for (5-ethylcyclopenta-1,4-dien-1-yl)-tris(3-methylphenyl)silane;titanium;trihydrochloride is CCC1=CC[C-]=C1[Si](c1cccc(C)c1)(c1cccc(C)c1)c1cccc(C)c1.Cl.Cl.Cl.[Ti].
What is the InChIKey of (5-ethylcyclopenta-1,4-dien-1-yl)-tris(3-methylphenyl)silane;titanium;trihydrochloride?
The InChIKey is KJJLQYWEYIUJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Si.3ClH.Ti/c1-5-24-13-9-17-28(24)29(25-14-6-10-21(2)18-25,26-15-7-11-22(3)19-26)27-16-8-12-23(4)20-27;;;;/h6-8,10-16,18-20H,5,9H2,1-4H3;3*1H;/q-1;;;;.
What are the key properties of (5-ethylcyclopenta-1,4-dien-1-yl)-tris(3-methylphenyl)silane;titanium;trihydrochloride?
(5-ethylcyclopenta-1,4-dien-1-yl)-tris(3-methylphenyl)silane;titanium;trihydrochloride has a molecular weight of 550.88 g/mol, XLogP of 6.35, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethylcyclopenta-1,4-dien-1-yl)-tris(3-methylphenyl)silane;titanium;trihydrochloride is sourced from PubChem (CID 173474728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).