tert-butylbenzene;(5-ethylcyclopenta-1,4-dien-1-yl)silane;titanium(2+);trihydrochloride

C17H27Cl3SiTi — CID 173474551

IUPACtert-butylbenzene;(5-ethylcyclopenta-1,4-dien-1-yl)silane;titanium(2+);trihydrochloride
SMILESCC(C)(C)c1[c-]cccc1.CCC1=[C-]CC=C1[SiH3].Cl.Cl.Cl.[Ti+2]
InChIInChI=1S/C10H13.C7H11Si.3ClH.Ti/c1-10(2,3)9-7-5-4-6-8-9;1-2-6-4-3-5-7(6)8;;;;/h4-7H,1-3H3;5H,2-3H2,1,8H3;3*1H;/q2*-1;;;;+2
InChIKeyBFJJGOXKKKPVTG-UHFFFAOYSA-N
MW413.72 g/mol
LogP4.83
Rot. Bonds1

About tert-butylbenzene;(5-ethylcyclopenta-1,4-dien-1-yl)silane;titanium(2+);trihydrochloride

tert-butylbenzene;(5-ethylcyclopenta-1,4-dien-1-yl)silane;titanium(2+);trihydrochloride (PubChem CID 173474551) has the molecular formula C17H27Cl3SiTi and a molecular weight of 413.72 g/mol. Its IUPAC name is tert-butylbenzene;(5-ethylcyclopenta-1,4-dien-1-yl)silane;titanium(2+);trihydrochloride.

Molecular Properties

Compound Nametert-butylbenzene;(5-ethylcyclopenta-1,4-dien-1-yl)silane;titanium(2+);trihydrochloride
PubChem CID173474551
Molecular FormulaC17H27Cl3SiTi
Molecular Weight413.72 g/mol
Exact Mass412.04
IUPAC Nametert-butylbenzene;(5-ethylcyclopenta-1,4-dien-1-yl)silane;titanium(2+);trihydrochloride
SMILESCC(C)(C)c1[c-]cccc1.CCC1=[C-]CC=C1[SiH3].Cl.Cl.Cl.[Ti+2]
InChIInChI=1S/C10H13.C7H11Si.3ClH.Ti/c1-10(2,3)9-7-5-4-6-8-9;1-2-6-4-3-5-7(6)8;;;;/h4-7H,1-3H3;5H,2-3H2,1,8H3;3*1H;/q2*-1;;;;+2
InChIKeyBFJJGOXKKKPVTG-UHFFFAOYSA-N
XLogP4.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.72
LogP ≤ 54.83
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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Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;(5-ethylcyclopenta-1,4-dien-1-yl)silane;titanium(2+);trihydrochloride?
The IUPAC name of tert-butylbenzene;(5-ethylcyclopenta-1,4-dien-1-yl)silane;titanium(2+);trihydrochloride (CID 173474551) is tert-butylbenzene;(5-ethylcyclopenta-1,4-dien-1-yl)silane;titanium(2+);trihydrochloride.
What is the SMILES notation for tert-butylbenzene;(5-ethylcyclopenta-1,4-dien-1-yl)silane;titanium(2+);trihydrochloride?
The canonical SMILES for tert-butylbenzene;(5-ethylcyclopenta-1,4-dien-1-yl)silane;titanium(2+);trihydrochloride is CC(C)(C)c1[c-]cccc1.CCC1=[C-]CC=C1[SiH3].Cl.Cl.Cl.[Ti+2].
What is the InChIKey of tert-butylbenzene;(5-ethylcyclopenta-1,4-dien-1-yl)silane;titanium(2+);trihydrochloride?
The InChIKey is BFJJGOXKKKPVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13.C7H11Si.3ClH.Ti/c1-10(2,3)9-7-5-4-6-8-9;1-2-6-4-3-5-7(6)8;;;;/h4-7H,1-3H3;5H,2-3H2,1,8H3;3*1H;/q2*-1;;;;+2.
What are the key properties of tert-butylbenzene;(5-ethylcyclopenta-1,4-dien-1-yl)silane;titanium(2+);trihydrochloride?
tert-butylbenzene;(5-ethylcyclopenta-1,4-dien-1-yl)silane;titanium(2+);trihydrochloride has a molecular weight of 413.72 g/mol, XLogP of 4.83, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;(5-ethylcyclopenta-1,4-dien-1-yl)silane;titanium(2+);trihydrochloride is sourced from PubChem (CID 173474551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).