penta-1,3-diene;titanium

C5H7Ti- — CID 152746419

IUPACpenta-1,3-diene;titanium
SMILES[H]/[C-]=C\C=CC.[Ti]
InChIInChI=1S/C5H7.Ti/c1-3-5-4-2;/h1,3-5H,2H3;/q-1;
InChIKeyDHKPDEUMOGLZHL-UHFFFAOYSA-N
MW114.98 g/mol
LogP1.55
Rot. Bonds1

About penta-1,3-diene;titanium

penta-1,3-diene;titanium (PubChem CID 152746419) has the molecular formula C5H7Ti- and a molecular weight of 114.98 g/mol. Its IUPAC name is penta-1,3-diene;titanium.

Molecular Properties

Compound Namepenta-1,3-diene;titanium
PubChem CID152746419
Molecular FormulaC5H7Ti-
Molecular Weight114.98 g/mol
Exact Mass115.00
IUPAC Namepenta-1,3-diene;titanium
SMILES[H]/[C-]=C\C=CC.[Ti]
InChIInChI=1S/C5H7.Ti/c1-3-5-4-2;/h1,3-5H,2H3;/q-1;
InChIKeyDHKPDEUMOGLZHL-UHFFFAOYSA-N
XLogP1.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.98
LogP ≤ 51.55
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

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bis(penta-1,3-diene);zirconium(2+);dihydrochloride
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CID 141374787
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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benzene;penta-1,3-diene;titanium(3+)
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CID 174565519
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Frequently Asked Questions

What is the IUPAC name of penta-1,3-diene;titanium?
The IUPAC name of penta-1,3-diene;titanium (CID 152746419) is penta-1,3-diene;titanium.
What is the SMILES notation for penta-1,3-diene;titanium?
The canonical SMILES for penta-1,3-diene;titanium is [H]/[C-]=C\C=CC.[Ti].
What is the InChIKey of penta-1,3-diene;titanium?
The InChIKey is DHKPDEUMOGLZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7.Ti/c1-3-5-4-2;/h1,3-5H,2H3;/q-1;.
What are the key properties of penta-1,3-diene;titanium?
penta-1,3-diene;titanium has a molecular weight of 114.98 g/mol, XLogP of 1.55, 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 is sourced from PubChem (CID 152746419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).