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

C12H14Cl2Ti — CID 3061451

IUPACcyclopenta-1,3-diene;2-ethylcyclopenta-1,3-diene;titanium(4+);dichloride
SMILESCCc1cc[cH-]c1.[Cl-].[Cl-].[Ti+4].c1cc[cH-]c1
InChIInChI=1S/C7H9.C5H5.2ClH.Ti/c1-2-7-5-3-4-6-7;1-2-4-5-3-1;;;/h3-6H,2H2,1H3;1-5H;2*1H;/q2*-1;;;+4/p-2
InChIKeyKSIPSTZDVNFBLM-UHFFFAOYSA-L
MW277.02 g/mol
LogP-2.62
Rot. Bonds1

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

cyclopenta-1,3-diene;2-ethylcyclopenta-1,3-diene;titanium(4+);dichloride (PubChem CID 3061451) has the molecular formula C12H14Cl2Ti and a molecular weight of 277.02 g/mol. Its IUPAC name is cyclopenta-1,3-diene;2-ethylcyclopenta-1,3-diene;titanium(4+);dichloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;2-ethylcyclopenta-1,3-diene;titanium(4+);dichloride
PubChem CID3061451
Molecular FormulaC12H14Cl2Ti
Molecular Weight277.02 g/mol
Exact Mass276.00
IUPAC Namecyclopenta-1,3-diene;2-ethylcyclopenta-1,3-diene;titanium(4+);dichloride
SMILESCCc1cc[cH-]c1.[Cl-].[Cl-].[Ti+4].c1cc[cH-]c1
InChIInChI=1S/C7H9.C5H5.2ClH.Ti/c1-2-7-5-3-4-6-7;1-2-4-5-3-1;;;/h3-6H,2H2,1H3;1-5H;2*1H;/q2*-1;;;+4/p-2
InChIKeyKSIPSTZDVNFBLM-UHFFFAOYSA-L
XLogP-2.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.02
LogP ≤ 5-2.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze cyclopenta-1,3-diene;2-ethylcyclopenta-1,3-diene;titanium(4+);dichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Bis(methylcyclopentadienyl)titanium dichloride
CID 200234
Zirconium, dichlorobis((1,2,3,4,5-eta)-1-methyl-2,4-cyclopentadien-1-yl)-
CID 15242020
Ferrocene, ethyl-
CID 92882
Dichloro(eta5-2,4-cyclopentadien-1-yl)((1,2,3,4,5-eta)-1-methyl-2,4-cyclopentadien-1-yl)titanium
CID 200235
Titanium(4+) chloride 2,2'-methylenedi(cyclopenta-2,4-dien-1-ide) (1/2/1)
CID 208248
Titanium(4+) chloride 2,2'-(propane-1,3-diyl)di(cyclopenta-2,4-dien-1-ide) (1/2/1)
CID 217094
Titanium(4+) chloride 2,2'-(ethane-1,1-diyl)di(cyclopenta-2,4-dien-1-ide) (1/2/1)
CID 3061456
Titanium, dichloro-pi-cyclopentadienyl(4,5,6,7-tetrahydro-pi-indenyl)-
CID 3061462
Lithium n-butylcyclopentadienide
CID 55253306
Hafnium methanide 1-methylcyclopenta-2,4-dien-1-ide (1/2/2)
CID 92008508
Ferrocene, ethenyl-
CID 79155
Dimethyl titanocene
CID 129651941

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;2-ethylcyclopenta-1,3-diene;titanium(4+);dichloride?
The IUPAC name of cyclopenta-1,3-diene;2-ethylcyclopenta-1,3-diene;titanium(4+);dichloride (CID 3061451) is cyclopenta-1,3-diene;2-ethylcyclopenta-1,3-diene;titanium(4+);dichloride.
What is the SMILES notation for cyclopenta-1,3-diene;2-ethylcyclopenta-1,3-diene;titanium(4+);dichloride?
The canonical SMILES for cyclopenta-1,3-diene;2-ethylcyclopenta-1,3-diene;titanium(4+);dichloride is CCc1cc[cH-]c1.[Cl-].[Cl-].[Ti+4].c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;2-ethylcyclopenta-1,3-diene;titanium(4+);dichloride?
The InChIKey is KSIPSTZDVNFBLM-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H9.C5H5.2ClH.Ti/c1-2-7-5-3-4-6-7;1-2-4-5-3-1;;;/h3-6H,2H2,1H3;1-5H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of cyclopenta-1,3-diene;2-ethylcyclopenta-1,3-diene;titanium(4+);dichloride?
cyclopenta-1,3-diene;2-ethylcyclopenta-1,3-diene;titanium(4+);dichloride has a molecular weight of 277.02 g/mol, XLogP of -2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;2-ethylcyclopenta-1,3-diene;titanium(4+);dichloride is sourced from PubChem (CID 3061451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).