1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(3+);dichloride

C9H13Cl2Ti — CID 87514830

IUPAC1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(3+);dichloride
SMILESCC1=[C-]C(C)C(C)=C1C.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C9H13.2ClH.Ti/c1-6-5-7(2)9(4)8(6)3;;;/h6H,1-4H3;2*1H;/q-1;;;+3/p-2
InChIKeyRMTPTIOSMWLDBE-UHFFFAOYSA-L
MW239.98 g/mol
LogP-3.27
Rot. Bonds

About 1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(3+);dichloride

1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(3+);dichloride (PubChem CID 87514830) has the molecular formula C9H13Cl2Ti and a molecular weight of 239.98 g/mol. Its IUPAC name is 1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(3+);dichloride.

Molecular Properties

Compound Name1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(3+);dichloride
PubChem CID87514830
Molecular FormulaC9H13Cl2Ti
Molecular Weight239.98 g/mol
Exact Mass238.99
IUPAC Name1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(3+);dichloride
SMILESCC1=[C-]C(C)C(C)=C1C.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C9H13.2ClH.Ti/c1-6-5-7(2)9(4)8(6)3;;;/h6H,1-4H3;2*1H;/q-1;;;+3/p-2
InChIKeyRMTPTIOSMWLDBE-UHFFFAOYSA-L
XLogP-3.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.98
LogP ≤ 5-3.27
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 1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(3+);dichloride?
The IUPAC name of 1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(3+);dichloride (CID 87514830) is 1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(3+);dichloride.
What is the SMILES notation for 1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(3+);dichloride?
The canonical SMILES for 1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(3+);dichloride is CC1=[C-]C(C)C(C)=C1C.[Cl-].[Cl-].[Ti+3].
What is the InChIKey of 1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(3+);dichloride?
The InChIKey is RMTPTIOSMWLDBE-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H13.2ClH.Ti/c1-6-5-7(2)9(4)8(6)3;;;/h6H,1-4H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(3+);dichloride?
1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(3+);dichloride has a molecular weight of 239.98 g/mol, XLogP of -3.27, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(3+);dichloride is sourced from PubChem (CID 87514830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).