cyclopenta-1,3-diene;dibenzylidenetitanium;fluoren-8a-ide;dichloride

C32H26Cl2Ti-4 — CID 74765422

IUPACcyclopenta-1,3-diene;dibenzylidenetitanium;fluoren-8a-ide;dichloride
SMILESC(=[Ti]=Cc1ccccc1)c1ccccc1.[C-]1=CC=CC1.[Cl-].[Cl-].c1ccc2c(c1)c[c-]1ccccc21
InChIInChI=1S/C13H9.2C7H6.C5H5.2ClH.Ti/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;2*1-7-5-3-2-4-6-7;1-2-4-5-3-1;;;/h1-9H;2*1-6H;1-3H,4H2;2*1H;/q-1;;;-1;;;/p-2
InChIKeyAJGCINZPKOOOHC-UHFFFAOYSA-L
MW529.33 g/mol
LogP1.80
Rot. Bonds2

About cyclopenta-1,3-diene;dibenzylidenetitanium;fluoren-8a-ide;dichloride

cyclopenta-1,3-diene;dibenzylidenetitanium;fluoren-8a-ide;dichloride (PubChem CID 74765422) has the molecular formula C32H26Cl2Ti-4 and a molecular weight of 529.33 g/mol. Its IUPAC name is cyclopenta-1,3-diene;dibenzylidenetitanium;fluoren-8a-ide;dichloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;dibenzylidenetitanium;fluoren-8a-ide;dichloride
PubChem CID74765422
Molecular FormulaC32H26Cl2Ti-4
Molecular Weight529.33 g/mol
Exact Mass528.09
IUPAC Namecyclopenta-1,3-diene;dibenzylidenetitanium;fluoren-8a-ide;dichloride
SMILESC(=[Ti]=Cc1ccccc1)c1ccccc1.[C-]1=CC=CC1.[Cl-].[Cl-].c1ccc2c(c1)c[c-]1ccccc21
InChIInChI=1S/C13H9.2C7H6.C5H5.2ClH.Ti/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;2*1-7-5-3-2-4-6-7;1-2-4-5-3-1;;;/h1-9H;2*1-6H;1-3H,4H2;2*1H;/q-1;;;-1;;;/p-2
InChIKeyAJGCINZPKOOOHC-UHFFFAOYSA-L
XLogP1.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.33
LogP ≤ 51.80
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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Related Compounds

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CID 174807203
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CID 19734747
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Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;dibenzylidenetitanium;fluoren-8a-ide;dichloride?
The IUPAC name of cyclopenta-1,3-diene;dibenzylidenetitanium;fluoren-8a-ide;dichloride (CID 74765422) is cyclopenta-1,3-diene;dibenzylidenetitanium;fluoren-8a-ide;dichloride.
What is the SMILES notation for cyclopenta-1,3-diene;dibenzylidenetitanium;fluoren-8a-ide;dichloride?
The canonical SMILES for cyclopenta-1,3-diene;dibenzylidenetitanium;fluoren-8a-ide;dichloride is C(=[Ti]=Cc1ccccc1)c1ccccc1.[C-]1=CC=CC1.[Cl-].[Cl-].c1ccc2c(c1)c[c-]1ccccc21.
What is the InChIKey of cyclopenta-1,3-diene;dibenzylidenetitanium;fluoren-8a-ide;dichloride?
The InChIKey is AJGCINZPKOOOHC-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H9.2C7H6.C5H5.2ClH.Ti/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;2*1-7-5-3-2-4-6-7;1-2-4-5-3-1;;;/h1-9H;2*1-6H;1-3H,4H2;2*1H;/q-1;;;-1;;;/p-2.
What are the key properties of cyclopenta-1,3-diene;dibenzylidenetitanium;fluoren-8a-ide;dichloride?
cyclopenta-1,3-diene;dibenzylidenetitanium;fluoren-8a-ide;dichloride has a molecular weight of 529.33 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;dibenzylidenetitanium;fluoren-8a-ide;dichloride is sourced from PubChem (CID 74765422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).