bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);titanium(4+);diiodide

C20H30I2Ti — CID 87168260

IUPACbis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);titanium(4+);diiodide
SMILESCC1=[C-]C(C)(C)C(C)=C1C.CC1=[C-]C(C)(C)C(C)=C1C.[I-].[I-].[Ti+4]
InChIInChI=1S/2C10H15.2HI.Ti/c2*1-7-6-10(4,5)9(3)8(7)2;;;/h2*1-5H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyOLCUXTVXNDKORY-UHFFFAOYSA-L
MW572.14 g/mol
LogP0.23
Rot. Bonds

About bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);titanium(4+);diiodide

bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);titanium(4+);diiodide (PubChem CID 87168260) has the molecular formula C20H30I2Ti and a molecular weight of 572.14 g/mol. Its IUPAC name is bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);titanium(4+);diiodide.

Molecular Properties

Compound Namebis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);titanium(4+);diiodide
PubChem CID87168260
Molecular FormulaC20H30I2Ti
Molecular Weight572.14 g/mol
Exact Mass571.99
IUPAC Namebis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);titanium(4+);diiodide
SMILESCC1=[C-]C(C)(C)C(C)=C1C.CC1=[C-]C(C)(C)C(C)=C1C.[I-].[I-].[Ti+4]
InChIInChI=1S/2C10H15.2HI.Ti/c2*1-7-6-10(4,5)9(3)8(7)2;;;/h2*1-5H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyOLCUXTVXNDKORY-UHFFFAOYSA-L
XLogP0.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.14
LogP ≤ 50.23
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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Frequently Asked Questions

What is the IUPAC name of bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);titanium(4+);diiodide?
The IUPAC name of bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);titanium(4+);diiodide (CID 87168260) is bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);titanium(4+);diiodide.
What is the SMILES notation for bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);titanium(4+);diiodide?
The canonical SMILES for bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);titanium(4+);diiodide is CC1=[C-]C(C)(C)C(C)=C1C.CC1=[C-]C(C)(C)C(C)=C1C.[I-].[I-].[Ti+4].
What is the InChIKey of bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);titanium(4+);diiodide?
The InChIKey is OLCUXTVXNDKORY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H15.2HI.Ti/c2*1-7-6-10(4,5)9(3)8(7)2;;;/h2*1-5H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);titanium(4+);diiodide?
bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);titanium(4+);diiodide has a molecular weight of 572.14 g/mol, XLogP of 0.23, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);titanium(4+);diiodide is sourced from PubChem (CID 87168260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).