benzhydrylidenetitanium(2+);bis(2-methylcyclopenta-1,3-diene);dichloride

C25H24Cl2Ti-2 — CID 22672455

IUPACbenzhydrylidenetitanium(2+);bis(2-methylcyclopenta-1,3-diene);dichloride
SMILESCC1=CC[C-]=C1.CC1=CC[C-]=C1.[Cl-].[Cl-].[Ti+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C13H10.2C6H7.2ClH.Ti/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2*1-6-4-2-3-5-6;;;/h1-10H;2*4-5H,2H2,1H3;2*1H;/q;2*-1;;;+2/p-2
InChIKeyWEQBHLNPELWWIR-UHFFFAOYSA-L
MW443.24 g/mol
LogP0.20
Rot. Bonds2

About benzhydrylidenetitanium(2+);bis(2-methylcyclopenta-1,3-diene);dichloride

benzhydrylidenetitanium(2+);bis(2-methylcyclopenta-1,3-diene);dichloride (PubChem CID 22672455) has the molecular formula C25H24Cl2Ti-2 and a molecular weight of 443.24 g/mol. Its IUPAC name is benzhydrylidenetitanium(2+);bis(2-methylcyclopenta-1,3-diene);dichloride.

Molecular Properties

Compound Namebenzhydrylidenetitanium(2+);bis(2-methylcyclopenta-1,3-diene);dichloride
PubChem CID22672455
Molecular FormulaC25H24Cl2Ti-2
Molecular Weight443.24 g/mol
Exact Mass442.07
IUPAC Namebenzhydrylidenetitanium(2+);bis(2-methylcyclopenta-1,3-diene);dichloride
SMILESCC1=CC[C-]=C1.CC1=CC[C-]=C1.[Cl-].[Cl-].[Ti+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C13H10.2C6H7.2ClH.Ti/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2*1-6-4-2-3-5-6;;;/h1-10H;2*4-5H,2H2,1H3;2*1H;/q;2*-1;;;+2/p-2
InChIKeyWEQBHLNPELWWIR-UHFFFAOYSA-L
XLogP0.20
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 ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze benzhydrylidenetitanium(2+);bis(2-methylcyclopenta-1,3-diene);dichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzhydrylidenetitanium(2+);bis(2-methylcyclopenta-1,3-diene);dichloride?
The IUPAC name of benzhydrylidenetitanium(2+);bis(2-methylcyclopenta-1,3-diene);dichloride (CID 22672455) is benzhydrylidenetitanium(2+);bis(2-methylcyclopenta-1,3-diene);dichloride.
What is the SMILES notation for benzhydrylidenetitanium(2+);bis(2-methylcyclopenta-1,3-diene);dichloride?
The canonical SMILES for benzhydrylidenetitanium(2+);bis(2-methylcyclopenta-1,3-diene);dichloride is CC1=CC[C-]=C1.CC1=CC[C-]=C1.[Cl-].[Cl-].[Ti+2]=C(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydrylidenetitanium(2+);bis(2-methylcyclopenta-1,3-diene);dichloride?
The InChIKey is WEQBHLNPELWWIR-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H10.2C6H7.2ClH.Ti/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2*1-6-4-2-3-5-6;;;/h1-10H;2*4-5H,2H2,1H3;2*1H;/q;2*-1;;;+2/p-2.
What are the key properties of benzhydrylidenetitanium(2+);bis(2-methylcyclopenta-1,3-diene);dichloride?
benzhydrylidenetitanium(2+);bis(2-methylcyclopenta-1,3-diene);dichloride has a molecular weight of 443.24 g/mol, XLogP of 0.20, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylidenetitanium(2+);bis(2-methylcyclopenta-1,3-diene);dichloride is sourced from PubChem (CID 22672455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).