2-(1-cyclopenta-1,4-dien-1-ylethyl)cyclopenta-1,3-diene;titanium(4+);dichloride

C12H12Cl2Ti — CID 3061456

IUPAC2-(1-cyclopenta-1,4-dien-1-ylethyl)cyclopenta-1,3-diene;titanium(4+);dichloride
SMILESCC(c1cc[cH-]c1)c1cc[cH-]c1.[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C12H12.2ClH.Ti/c1-10(11-6-2-3-7-11)12-8-4-5-9-12;;;/h2-10H,1H3;2*1H;/q-2;;;+4/p-2
InChIKeySLKONGMROLMERL-UHFFFAOYSA-L
MW275.00 g/mol
LogP-2.72
Rot. Bonds2

About 2-(1-cyclopenta-1,4-dien-1-ylethyl)cyclopenta-1,3-diene;titanium(4+);dichloride

2-(1-cyclopenta-1,4-dien-1-ylethyl)cyclopenta-1,3-diene;titanium(4+);dichloride (PubChem CID 3061456) has the molecular formula C12H12Cl2Ti and a molecular weight of 275.00 g/mol. Its IUPAC name is 2-(1-cyclopenta-1,4-dien-1-ylethyl)cyclopenta-1,3-diene;titanium(4+);dichloride.

Molecular Properties

Compound Name2-(1-cyclopenta-1,4-dien-1-ylethyl)cyclopenta-1,3-diene;titanium(4+);dichloride
PubChem CID3061456
Molecular FormulaC12H12Cl2Ti
Molecular Weight275.00 g/mol
Exact Mass273.98
IUPAC Name2-(1-cyclopenta-1,4-dien-1-ylethyl)cyclopenta-1,3-diene;titanium(4+);dichloride
SMILESCC(c1cc[cH-]c1)c1cc[cH-]c1.[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C12H12.2ClH.Ti/c1-10(11-6-2-3-7-11)12-8-4-5-9-12;;;/h2-10H,1H3;2*1H;/q-2;;;+4/p-2
InChIKeySLKONGMROLMERL-UHFFFAOYSA-L
XLogP-2.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.00
LogP ≤ 5-2.72
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 2-(1-cyclopenta-1,4-dien-1-ylethyl)cyclopenta-1,3-diene;titanium(4+);dichloride?
The IUPAC name of 2-(1-cyclopenta-1,4-dien-1-ylethyl)cyclopenta-1,3-diene;titanium(4+);dichloride (CID 3061456) is 2-(1-cyclopenta-1,4-dien-1-ylethyl)cyclopenta-1,3-diene;titanium(4+);dichloride.
What is the SMILES notation for 2-(1-cyclopenta-1,4-dien-1-ylethyl)cyclopenta-1,3-diene;titanium(4+);dichloride?
The canonical SMILES for 2-(1-cyclopenta-1,4-dien-1-ylethyl)cyclopenta-1,3-diene;titanium(4+);dichloride is CC(c1cc[cH-]c1)c1cc[cH-]c1.[Cl-].[Cl-].[Ti+4].
What is the InChIKey of 2-(1-cyclopenta-1,4-dien-1-ylethyl)cyclopenta-1,3-diene;titanium(4+);dichloride?
The InChIKey is SLKONGMROLMERL-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H12.2ClH.Ti/c1-10(11-6-2-3-7-11)12-8-4-5-9-12;;;/h2-10H,1H3;2*1H;/q-2;;;+4/p-2.
What are the key properties of 2-(1-cyclopenta-1,4-dien-1-ylethyl)cyclopenta-1,3-diene;titanium(4+);dichloride?
2-(1-cyclopenta-1,4-dien-1-ylethyl)cyclopenta-1,3-diene;titanium(4+);dichloride has a molecular weight of 275.00 g/mol, XLogP of -2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopenta-1,4-dien-1-ylethyl)cyclopenta-1,3-diene;titanium(4+);dichloride is sourced from PubChem (CID 3061456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).