butane;cyclopenta-1,3-diene;titanium(3+);triiodide

C9H14I3Ti-2 — CID 157113401

IUPACbutane;cyclopenta-1,3-diene;titanium(3+);triiodide
SMILES[CH2-]CCC.[I-].[I-].[I-].[Ti+3].c1cc[cH-]c1
InChIInChI=1S/C5H5.C4H9.3HI.Ti/c1-2-4-5-3-1;1-3-4-2;;;;/h1-5H;1,3-4H2,2H3;3*1H;/q2*-1;;;;+3/p-3
InChIKeyGKIJHLJFXCTVAU-UHFFFAOYSA-K
MW550.79 g/mol
LogP-5.96
Rot. Bonds1

About butane;cyclopenta-1,3-diene;titanium(3+);triiodide

butane;cyclopenta-1,3-diene;titanium(3+);triiodide (PubChem CID 157113401) has the molecular formula C9H14I3Ti-2 and a molecular weight of 550.79 g/mol. Its IUPAC name is butane;cyclopenta-1,3-diene;titanium(3+);triiodide.

Molecular Properties

Compound Namebutane;cyclopenta-1,3-diene;titanium(3+);triiodide
PubChem CID157113401
Molecular FormulaC9H14I3Ti-2
Molecular Weight550.79 g/mol
Exact Mass550.77
IUPAC Namebutane;cyclopenta-1,3-diene;titanium(3+);triiodide
SMILES[CH2-]CCC.[I-].[I-].[I-].[Ti+3].c1cc[cH-]c1
InChIInChI=1S/C5H5.C4H9.3HI.Ti/c1-2-4-5-3-1;1-3-4-2;;;;/h1-5H;1,3-4H2,2H3;3*1H;/q2*-1;;;;+3/p-3
InChIKeyGKIJHLJFXCTVAU-UHFFFAOYSA-K
XLogP-5.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.79
LogP ≤ 5-5.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

butane;bis(cyclopenta-1,3-diene);iron(3+)
CID 139931160
butane;bis(cyclopenta-1,3-diene);zirconium(4+);dihydrochloride
CID 172820694
butane;chloromethane;cyclopenta-1,3-diene;zirconium(2+)
CID 159097758
cyclopenta-1,3-diene;ethane;titanium(3+)
CID 154448215
cyclopenta-1,3-diene;ethane;ruthenium(2+)
CID 141259751
bis(cyclopenta-1,3-diene);ethane;iron(4+)
CID 151124336
bis(cyclopenta-1,3-diene);ethane;titanium(4+)
CID 140973450
cobalt(2+);cyclopenta-1,3-diene;ethane
CID 140891740
cyclopenta-1,3-diene;ethanol;titanium
CID 23263646
butane;ethane;bis(titanium(3+));hydrate
CID 88509097
cyclopenta-1,3-diene;triethylphosphane;vanadium(2+);dichloride
CID 158115466
bis(cyclopenta-1,3-diene);tris(diethylazanide);titanium
CID 150005102

Frequently Asked Questions

What is the IUPAC name of butane;cyclopenta-1,3-diene;titanium(3+);triiodide?
The IUPAC name of butane;cyclopenta-1,3-diene;titanium(3+);triiodide (CID 157113401) is butane;cyclopenta-1,3-diene;titanium(3+);triiodide.
What is the SMILES notation for butane;cyclopenta-1,3-diene;titanium(3+);triiodide?
The canonical SMILES for butane;cyclopenta-1,3-diene;titanium(3+);triiodide is [CH2-]CCC.[I-].[I-].[I-].[Ti+3].c1cc[cH-]c1.
What is the InChIKey of butane;cyclopenta-1,3-diene;titanium(3+);triiodide?
The InChIKey is GKIJHLJFXCTVAU-UHFFFAOYSA-K. The full InChI is InChI=1S/C5H5.C4H9.3HI.Ti/c1-2-4-5-3-1;1-3-4-2;;;;/h1-5H;1,3-4H2,2H3;3*1H;/q2*-1;;;;+3/p-3.
What are the key properties of butane;cyclopenta-1,3-diene;titanium(3+);triiodide?
butane;cyclopenta-1,3-diene;titanium(3+);triiodide has a molecular weight of 550.79 g/mol, XLogP of -5.96, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butane;cyclopenta-1,3-diene;titanium(3+);triiodide is sourced from PubChem (CID 157113401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).