benzene;penta-1,3-diene;titanium(3+)

C17H17Ti — CID 154083313

IUPACbenzene;penta-1,3-diene;titanium(3+)
SMILES[H]/[C-]=C\C=CC.[Ti+3].[c-]1ccccc1.[c-]1ccccc1
InChIInChI=1S/2C6H5.C5H7.Ti/c2*1-2-4-6-5-3-1;1-3-5-4-2;/h2*1-5H;1,3-5H,2H3;/q3*-1;+3
InChIKeyAYFRTEZQKIYVFA-UHFFFAOYSA-N
MW269.19 g/mol
LogP4.52
Rot. Bonds1

About benzene;penta-1,3-diene;titanium(3+)

benzene;penta-1,3-diene;titanium(3+) (PubChem CID 154083313) has the molecular formula C17H17Ti and a molecular weight of 269.19 g/mol. Its IUPAC name is benzene;penta-1,3-diene;titanium(3+).

Molecular Properties

Compound Namebenzene;penta-1,3-diene;titanium(3+)
PubChem CID154083313
Molecular FormulaC17H17Ti
Molecular Weight269.19 g/mol
Exact Mass269.08
IUPAC Namebenzene;penta-1,3-diene;titanium(3+)
SMILES[H]/[C-]=C\C=CC.[Ti+3].[c-]1ccccc1.[c-]1ccccc1
InChIInChI=1S/2C6H5.C5H7.Ti/c2*1-2-4-6-5-3-1;1-3-5-4-2;/h2*1-5H;1,3-5H,2H3;/q3*-1;+3
InChIKeyAYFRTEZQKIYVFA-UHFFFAOYSA-N
XLogP4.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.19
LogP ≤ 54.52
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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CID 172785621
penta-1,3-diene;ytterbium
CID 154342036
carbanide;penta-1,3-diene;zirconium(4+)
CID 140974875
penta-1,3-diene;zirconium(4+);triiodide
CID 174911383
penta-1,3-diene;titanium;trihydrochloride
CID 173377653
bis(penta-1,3-diene);zirconium(2+);dihydrochloride
CID 173003583
carbanide;penta-1,3-diene;platinum(4+)
CID 141374787
1,3-dimethylbenzene-2-ide;penta-1,3-diene;titanium(4+);dichloride
CID 157310266
benzene;cadmium(2+)
CID 24939781
cobalt(2+);2-methylpropanenitrile;penta-1,3-diene
CID 150721318
cyclohepta-1,3,5-triene;penta-1,3-diene;titanium(2+)
CID 150696595

Frequently Asked Questions

What is the IUPAC name of benzene;penta-1,3-diene;titanium(3+)?
The IUPAC name of benzene;penta-1,3-diene;titanium(3+) (CID 154083313) is benzene;penta-1,3-diene;titanium(3+).
What is the SMILES notation for benzene;penta-1,3-diene;titanium(3+)?
The canonical SMILES for benzene;penta-1,3-diene;titanium(3+) is [H]/[C-]=C\C=CC.[Ti+3].[c-]1ccccc1.[c-]1ccccc1.
What is the InChIKey of benzene;penta-1,3-diene;titanium(3+)?
The InChIKey is AYFRTEZQKIYVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H5.C5H7.Ti/c2*1-2-4-6-5-3-1;1-3-5-4-2;/h2*1-5H;1,3-5H,2H3;/q3*-1;+3.
What are the key properties of benzene;penta-1,3-diene;titanium(3+)?
benzene;penta-1,3-diene;titanium(3+) has a molecular weight of 269.19 g/mol, XLogP of 4.52, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;penta-1,3-diene;titanium(3+) is sourced from PubChem (CID 154083313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).