bis(cyclopenta-1,4-dien-1-ylbenzene);propan-2-ylidenetitanium(2+);dichloride

C25H24Cl2Ti-2 — CID 22467766

IUPACbis(cyclopenta-1,4-dien-1-ylbenzene);propan-2-ylidenetitanium(2+);dichloride
SMILESCC(C)=[Ti+2].[C-]1=CC(c2ccccc2)=CC1.[C-]1=CC(c2ccccc2)=CC1.[Cl-].[Cl-]
InChIInChI=1S/2C11H9.C3H6.2ClH.Ti/c2*1-2-6-10(7-3-1)11-8-4-5-9-11;1-3-2;;;/h2*1-3,6-9H,4H2;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyMAGAEHGSQSOHEG-UHFFFAOYSA-L
MW443.24 g/mol
LogP0.42
Rot. Bonds2

About bis(cyclopenta-1,4-dien-1-ylbenzene);propan-2-ylidenetitanium(2+);dichloride

bis(cyclopenta-1,4-dien-1-ylbenzene);propan-2-ylidenetitanium(2+);dichloride (PubChem CID 22467766) has the molecular formula C25H24Cl2Ti-2 and a molecular weight of 443.24 g/mol. Its IUPAC name is bis(cyclopenta-1,4-dien-1-ylbenzene);propan-2-ylidenetitanium(2+);dichloride.

Molecular Properties

Compound Namebis(cyclopenta-1,4-dien-1-ylbenzene);propan-2-ylidenetitanium(2+);dichloride
PubChem CID22467766
Molecular FormulaC25H24Cl2Ti-2
Molecular Weight443.24 g/mol
Exact Mass442.07
IUPAC Namebis(cyclopenta-1,4-dien-1-ylbenzene);propan-2-ylidenetitanium(2+);dichloride
SMILESCC(C)=[Ti+2].[C-]1=CC(c2ccccc2)=CC1.[C-]1=CC(c2ccccc2)=CC1.[Cl-].[Cl-]
InChIInChI=1S/2C11H9.C3H6.2ClH.Ti/c2*1-2-6-10(7-3-1)11-8-4-5-9-11;1-3-2;;;/h2*1-3,6-9H,4H2;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyMAGAEHGSQSOHEG-UHFFFAOYSA-L
XLogP0.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.24
LogP ≤ 50.42
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(cyclopenta-1,4-dien-1-ylbenzene);propan-2-ylidenetitanium(2+);dichloride?
The IUPAC name of bis(cyclopenta-1,4-dien-1-ylbenzene);propan-2-ylidenetitanium(2+);dichloride (CID 22467766) is bis(cyclopenta-1,4-dien-1-ylbenzene);propan-2-ylidenetitanium(2+);dichloride.
What is the SMILES notation for bis(cyclopenta-1,4-dien-1-ylbenzene);propan-2-ylidenetitanium(2+);dichloride?
The canonical SMILES for bis(cyclopenta-1,4-dien-1-ylbenzene);propan-2-ylidenetitanium(2+);dichloride is CC(C)=[Ti+2].[C-]1=CC(c2ccccc2)=CC1.[C-]1=CC(c2ccccc2)=CC1.[Cl-].[Cl-].
What is the InChIKey of bis(cyclopenta-1,4-dien-1-ylbenzene);propan-2-ylidenetitanium(2+);dichloride?
The InChIKey is MAGAEHGSQSOHEG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C11H9.C3H6.2ClH.Ti/c2*1-2-6-10(7-3-1)11-8-4-5-9-11;1-3-2;;;/h2*1-3,6-9H,4H2;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of bis(cyclopenta-1,4-dien-1-ylbenzene);propan-2-ylidenetitanium(2+);dichloride?
bis(cyclopenta-1,4-dien-1-ylbenzene);propan-2-ylidenetitanium(2+);dichloride has a molecular weight of 443.24 g/mol, XLogP of 0.42, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopenta-1,4-dien-1-ylbenzene);propan-2-ylidenetitanium(2+);dichloride is sourced from PubChem (CID 22467766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).