bis(1,3-dimethylcyclopenta-1,3-diene);methylidenetitanium(2+);dichloride

C15H20Cl2Ti-2 — CID 22672337

IUPACbis(1,3-dimethylcyclopenta-1,3-diene);methylidenetitanium(2+);dichloride
SMILESC=[Ti+2].CC1=[C-]CC(C)=C1.CC1=[C-]CC(C)=C1.[Cl-].[Cl-]
InChIInChI=1S/2C7H9.CH2.2ClH.Ti/c2*1-6-3-4-7(2)5-6;;;;/h2*5H,3H2,1-2H3;1H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyNHUKSKBBAGYHIB-UHFFFAOYSA-L
MW319.10 g/mol
LogP-1.86
Rot. Bonds

About bis(1,3-dimethylcyclopenta-1,3-diene);methylidenetitanium(2+);dichloride

bis(1,3-dimethylcyclopenta-1,3-diene);methylidenetitanium(2+);dichloride (PubChem CID 22672337) has the molecular formula C15H20Cl2Ti-2 and a molecular weight of 319.10 g/mol. Its IUPAC name is bis(1,3-dimethylcyclopenta-1,3-diene);methylidenetitanium(2+);dichloride.

Molecular Properties

Compound Namebis(1,3-dimethylcyclopenta-1,3-diene);methylidenetitanium(2+);dichloride
PubChem CID22672337
Molecular FormulaC15H20Cl2Ti-2
Molecular Weight319.10 g/mol
Exact Mass318.04
IUPAC Namebis(1,3-dimethylcyclopenta-1,3-diene);methylidenetitanium(2+);dichloride
SMILESC=[Ti+2].CC1=[C-]CC(C)=C1.CC1=[C-]CC(C)=C1.[Cl-].[Cl-]
InChIInChI=1S/2C7H9.CH2.2ClH.Ti/c2*1-6-3-4-7(2)5-6;;;;/h2*5H,3H2,1-2H3;1H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyNHUKSKBBAGYHIB-UHFFFAOYSA-L
XLogP-1.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.10
LogP ≤ 5-1.86
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(1,3-dimethylcyclopenta-1,3-diene);methylidenetitanium(2+);dichloride?
The IUPAC name of bis(1,3-dimethylcyclopenta-1,3-diene);methylidenetitanium(2+);dichloride (CID 22672337) is bis(1,3-dimethylcyclopenta-1,3-diene);methylidenetitanium(2+);dichloride.
What is the SMILES notation for bis(1,3-dimethylcyclopenta-1,3-diene);methylidenetitanium(2+);dichloride?
The canonical SMILES for bis(1,3-dimethylcyclopenta-1,3-diene);methylidenetitanium(2+);dichloride is C=[Ti+2].CC1=[C-]CC(C)=C1.CC1=[C-]CC(C)=C1.[Cl-].[Cl-].
What is the InChIKey of bis(1,3-dimethylcyclopenta-1,3-diene);methylidenetitanium(2+);dichloride?
The InChIKey is NHUKSKBBAGYHIB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H9.CH2.2ClH.Ti/c2*1-6-3-4-7(2)5-6;;;;/h2*5H,3H2,1-2H3;1H2;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of bis(1,3-dimethylcyclopenta-1,3-diene);methylidenetitanium(2+);dichloride?
bis(1,3-dimethylcyclopenta-1,3-diene);methylidenetitanium(2+);dichloride has a molecular weight of 319.10 g/mol, XLogP of -1.86, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,3-dimethylcyclopenta-1,3-diene);methylidenetitanium(2+);dichloride is sourced from PubChem (CID 22672337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).