penta-1,3-diene;titanium;trihydrochloride

C5H10Cl3Ti- — CID 173377653

IUPACpenta-1,3-diene;titanium;trihydrochloride
SMILESCl.Cl.Cl.[H]/[C-]=C\C=CC.[Ti]
InChIInChI=1S/C5H7.3ClH.Ti/c1-3-5-4-2;;;;/h1,3-5H,2H3;3*1H;/q-1;;;;
InChIKeyIBGUWDUZXLDWKD-UHFFFAOYSA-N
MW224.36 g/mol
LogP2.81
Rot. Bonds1

About penta-1,3-diene;titanium;trihydrochloride

penta-1,3-diene;titanium;trihydrochloride (PubChem CID 173377653) has the molecular formula C5H10Cl3Ti- and a molecular weight of 224.36 g/mol. Its IUPAC name is penta-1,3-diene;titanium;trihydrochloride.

Molecular Properties

Compound Namepenta-1,3-diene;titanium;trihydrochloride
PubChem CID173377653
Molecular FormulaC5H10Cl3Ti-
Molecular Weight224.36 g/mol
Exact Mass222.93
IUPAC Namepenta-1,3-diene;titanium;trihydrochloride
SMILESCl.Cl.Cl.[H]/[C-]=C\C=CC.[Ti]
InChIInChI=1S/C5H7.3ClH.Ti/c1-3-5-4-2;;;;/h1,3-5H,2H3;3*1H;/q-1;;;;
InChIKeyIBGUWDUZXLDWKD-UHFFFAOYSA-N
XLogP2.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.36
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

penta-1,3-diene;titanium
CID 152746419
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penta-1,3-diene;ytterbium
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cobalt(2+);2-methylpropanenitrile;penta-1,3-diene
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tris(dimethylazanide);penta-1,3-diene;titanium(4+);trimethyl(4-trimethylsilylbuta-1,3-dienyl)silane
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CID 154083313
CID 174565519
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Frequently Asked Questions

What is the IUPAC name of penta-1,3-diene;titanium;trihydrochloride?
The IUPAC name of penta-1,3-diene;titanium;trihydrochloride (CID 173377653) is penta-1,3-diene;titanium;trihydrochloride.
What is the SMILES notation for penta-1,3-diene;titanium;trihydrochloride?
The canonical SMILES for penta-1,3-diene;titanium;trihydrochloride is Cl.Cl.Cl.[H]/[C-]=C\C=CC.[Ti].
What is the InChIKey of penta-1,3-diene;titanium;trihydrochloride?
The InChIKey is IBGUWDUZXLDWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7.3ClH.Ti/c1-3-5-4-2;;;;/h1,3-5H,2H3;3*1H;/q-1;;;;.
What are the key properties of penta-1,3-diene;titanium;trihydrochloride?
penta-1,3-diene;titanium;trihydrochloride has a molecular weight of 224.36 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for penta-1,3-diene;titanium;trihydrochloride is sourced from PubChem (CID 173377653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).