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

C13H14Cl2Ti — CID 87146569

IUPACcyclopenta-1,3-diene;1,3-dimethylbenzene-2-ide;titanium(4+);dichloride
SMILESCc1[c-]c(C)ccc1.[C-]1=CC=CC1.[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C8H9.C5H5.2ClH.Ti/c1-7-4-3-5-8(2)6-7;1-2-4-5-3-1;;;/h3-5H,1-2H3;1-3H,4H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyNGWBMKDAXYTHRO-UHFFFAOYSA-L
MW289.03 g/mol
LogP-2.59
Rot. Bonds

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

cyclopenta-1,3-diene;1,3-dimethylbenzene-2-ide;titanium(4+);dichloride (PubChem CID 87146569) has the molecular formula C13H14Cl2Ti and a molecular weight of 289.03 g/mol. Its IUPAC name is cyclopenta-1,3-diene;1,3-dimethylbenzene-2-ide;titanium(4+);dichloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;1,3-dimethylbenzene-2-ide;titanium(4+);dichloride
PubChem CID87146569
Molecular FormulaC13H14Cl2Ti
Molecular Weight289.03 g/mol
Exact Mass288.00
IUPAC Namecyclopenta-1,3-diene;1,3-dimethylbenzene-2-ide;titanium(4+);dichloride
SMILESCc1[c-]c(C)ccc1.[C-]1=CC=CC1.[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C8H9.C5H5.2ClH.Ti/c1-7-4-3-5-8(2)6-7;1-2-4-5-3-1;;;/h3-5H,1-2H3;1-3H,4H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyNGWBMKDAXYTHRO-UHFFFAOYSA-L
XLogP-2.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.03
LogP ≤ 5-2.59
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 cyclopenta-1,3-diene;1,3-dimethylbenzene-2-ide;titanium(4+);dichloride?
The IUPAC name of cyclopenta-1,3-diene;1,3-dimethylbenzene-2-ide;titanium(4+);dichloride (CID 87146569) is cyclopenta-1,3-diene;1,3-dimethylbenzene-2-ide;titanium(4+);dichloride.
What is the SMILES notation for cyclopenta-1,3-diene;1,3-dimethylbenzene-2-ide;titanium(4+);dichloride?
The canonical SMILES for cyclopenta-1,3-diene;1,3-dimethylbenzene-2-ide;titanium(4+);dichloride is Cc1[c-]c(C)ccc1.[C-]1=CC=CC1.[Cl-].[Cl-].[Ti+4].
What is the InChIKey of cyclopenta-1,3-diene;1,3-dimethylbenzene-2-ide;titanium(4+);dichloride?
The InChIKey is NGWBMKDAXYTHRO-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H9.C5H5.2ClH.Ti/c1-7-4-3-5-8(2)6-7;1-2-4-5-3-1;;;/h3-5H,1-2H3;1-3H,4H2;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of cyclopenta-1,3-diene;1,3-dimethylbenzene-2-ide;titanium(4+);dichloride?
cyclopenta-1,3-diene;1,3-dimethylbenzene-2-ide;titanium(4+);dichloride has a molecular weight of 289.03 g/mol, XLogP of -2.59, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;1,3-dimethylbenzene-2-ide;titanium(4+);dichloride is sourced from PubChem (CID 87146569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).