bis(cyclopenta-1,3-diene);titanium(4+);dichloride

C10H10Cl2Ti — CID 5284468

IUPACbis(cyclopenta-1,3-diene);titanium(4+);dichloride
SMILES[C-]1=CC=CC1.[C-]1=CC=CC1.[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/2C5H5.2ClH.Ti/c2*1-2-4-5-3-1;;;/h2*1-3H,4H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyJAGHDVYKBYUAFD-UHFFFAOYSA-L
MW248.96 g/mol
LogP-3.38
Rot. Bonds

About bis(cyclopenta-1,3-diene);titanium(4+);dichloride

bis(cyclopenta-1,3-diene);titanium(4+);dichloride (PubChem CID 5284468) has the molecular formula C10H10Cl2Ti and a molecular weight of 248.96 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);titanium(4+);dichloride.

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);titanium(4+);dichloride
PubChem CID5284468
Molecular FormulaC10H10Cl2Ti
Molecular Weight248.96 g/mol
Exact Mass247.96
IUPAC Namebis(cyclopenta-1,3-diene);titanium(4+);dichloride
SMILES[C-]1=CC=CC1.[C-]1=CC=CC1.[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/2C5H5.2ClH.Ti/c2*1-2-4-5-3-1;;;/h2*1-3H,4H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyJAGHDVYKBYUAFD-UHFFFAOYSA-L
XLogP-3.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.96
LogP ≤ 5-3.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(cyclopenta-1,3-diene);titanium(4+);dichloride?
The IUPAC name of bis(cyclopenta-1,3-diene);titanium(4+);dichloride (CID 5284468) is bis(cyclopenta-1,3-diene);titanium(4+);dichloride.
What is the SMILES notation for bis(cyclopenta-1,3-diene);titanium(4+);dichloride?
The canonical SMILES for bis(cyclopenta-1,3-diene);titanium(4+);dichloride is [C-]1=CC=CC1.[C-]1=CC=CC1.[Cl-].[Cl-].[Ti+4].
What is the InChIKey of bis(cyclopenta-1,3-diene);titanium(4+);dichloride?
The InChIKey is JAGHDVYKBYUAFD-UHFFFAOYSA-L. The full InChI is InChI=1S/2C5H5.2ClH.Ti/c2*1-2-4-5-3-1;;;/h2*1-3H,4H2;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(cyclopenta-1,3-diene);titanium(4+);dichloride?
bis(cyclopenta-1,3-diene);titanium(4+);dichloride has a molecular weight of 248.96 g/mol, XLogP of -3.38, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopenta-1,3-diene);titanium(4+);dichloride is sourced from PubChem (CID 5284468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).