bis(2-ethyl-3-methylcyclopenta-1,3-diene);propan-2-ylidenetitanium(2+);dichloride

C19H28Cl2Ti-2 — CID 22347936

IUPACbis(2-ethyl-3-methylcyclopenta-1,3-diene);propan-2-ylidenetitanium(2+);dichloride
SMILESCC(C)=[Ti+2].CCC1=[C-]CC=C1C.CCC1=[C-]CC=C1C.[Cl-].[Cl-]
InChIInChI=1S/2C8H11.C3H6.2ClH.Ti/c2*1-3-8-6-4-5-7(8)2;1-3-2;;;/h2*5H,3-4H2,1-2H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyXGOALAYRLYMUMZ-UHFFFAOYSA-L
MW375.21 g/mol
LogP-0.29
Rot. Bonds2

About bis(2-ethyl-3-methylcyclopenta-1,3-diene);propan-2-ylidenetitanium(2+);dichloride

bis(2-ethyl-3-methylcyclopenta-1,3-diene);propan-2-ylidenetitanium(2+);dichloride (PubChem CID 22347936) has the molecular formula C19H28Cl2Ti-2 and a molecular weight of 375.21 g/mol. Its IUPAC name is bis(2-ethyl-3-methylcyclopenta-1,3-diene);propan-2-ylidenetitanium(2+);dichloride.

Molecular Properties

Compound Namebis(2-ethyl-3-methylcyclopenta-1,3-diene);propan-2-ylidenetitanium(2+);dichloride
PubChem CID22347936
Molecular FormulaC19H28Cl2Ti-2
Molecular Weight375.21 g/mol
Exact Mass374.11
IUPAC Namebis(2-ethyl-3-methylcyclopenta-1,3-diene);propan-2-ylidenetitanium(2+);dichloride
SMILESCC(C)=[Ti+2].CCC1=[C-]CC=C1C.CCC1=[C-]CC=C1C.[Cl-].[Cl-]
InChIInChI=1S/2C8H11.C3H6.2ClH.Ti/c2*1-3-8-6-4-5-7(8)2;1-3-2;;;/h2*5H,3-4H2,1-2H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyXGOALAYRLYMUMZ-UHFFFAOYSA-L
XLogP-0.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.21
LogP ≤ 5-0.29
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(2-ethyl-3-methylcyclopenta-1,3-diene);propan-2-ylidenetitanium(2+);dichloride?
The IUPAC name of bis(2-ethyl-3-methylcyclopenta-1,3-diene);propan-2-ylidenetitanium(2+);dichloride (CID 22347936) is bis(2-ethyl-3-methylcyclopenta-1,3-diene);propan-2-ylidenetitanium(2+);dichloride.
What is the SMILES notation for bis(2-ethyl-3-methylcyclopenta-1,3-diene);propan-2-ylidenetitanium(2+);dichloride?
The canonical SMILES for bis(2-ethyl-3-methylcyclopenta-1,3-diene);propan-2-ylidenetitanium(2+);dichloride is CC(C)=[Ti+2].CCC1=[C-]CC=C1C.CCC1=[C-]CC=C1C.[Cl-].[Cl-].
What is the InChIKey of bis(2-ethyl-3-methylcyclopenta-1,3-diene);propan-2-ylidenetitanium(2+);dichloride?
The InChIKey is XGOALAYRLYMUMZ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H11.C3H6.2ClH.Ti/c2*1-3-8-6-4-5-7(8)2;1-3-2;;;/h2*5H,3-4H2,1-2H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of bis(2-ethyl-3-methylcyclopenta-1,3-diene);propan-2-ylidenetitanium(2+);dichloride?
bis(2-ethyl-3-methylcyclopenta-1,3-diene);propan-2-ylidenetitanium(2+);dichloride has a molecular weight of 375.21 g/mol, XLogP of -0.29, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethyl-3-methylcyclopenta-1,3-diene);propan-2-ylidenetitanium(2+);dichloride is sourced from PubChem (CID 22347936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).