bis(2-acetyl-3H-inden-1-olate);ethanolate;titanium

C26H28O6Ti-4 — CID 50937225

IUPACbis(2-acetyl-3H-inden-1-olate);ethanolate;titanium
SMILESCC(=O)C1=C([O-])c2ccccc2C1.CC(=O)C1=C([O-])c2ccccc2C1.CC[O-].CC[O-].[Ti]
InChIInChI=1S/2C11H10O2.2C2H5O.Ti/c2*1-7(12)10-6-8-4-2-3-5-9(8)11(10)13;2*1-2-3;/h2*2-5,13H,6H2,1H3;2*2H2,1H3;/q;;2*-1;/p-2
InChIKeyLUBDUPDQLRTNBH-UHFFFAOYSA-L
MW484.37 g/mol
LogP0.54
Rot. Bonds2

About bis(2-acetyl-3H-inden-1-olate);ethanolate;titanium

bis(2-acetyl-3H-inden-1-olate);ethanolate;titanium (PubChem CID 50937225) has the molecular formula C26H28O6Ti-4 and a molecular weight of 484.37 g/mol. Its IUPAC name is bis(2-acetyl-3H-inden-1-olate);ethanolate;titanium.

Molecular Properties

Compound Namebis(2-acetyl-3H-inden-1-olate);ethanolate;titanium
PubChem CID50937225
Molecular FormulaC26H28O6Ti-4
Molecular Weight484.37 g/mol
Exact Mass484.14
IUPAC Namebis(2-acetyl-3H-inden-1-olate);ethanolate;titanium
SMILESCC(=O)C1=C([O-])c2ccccc2C1.CC(=O)C1=C([O-])c2ccccc2C1.CC[O-].CC[O-].[Ti]
InChIInChI=1S/2C11H10O2.2C2H5O.Ti/c2*1-7(12)10-6-8-4-2-3-5-9(8)11(10)13;2*1-2-3;/h2*2-5,13H,6H2,1H3;2*2H2,1H3;/q;;2*-1;/p-2
InChIKeyLUBDUPDQLRTNBH-UHFFFAOYSA-L
XLogP0.54
TPSA126.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.37
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 67831567
acetic acid;azane;9H-fluorene
CID 174966259
ethane;9H-fluorene;propanoic acid
CID 90836645
9H-fluorene;methyl acetate
CID 143080534
[(2Z)-2-(3-oxo-1H-inden-2-ylidene)ethyl] acetate
CID 14643774
ethanamine;9H-fluorene
CID 158316259
3-phenyl-1H-indene-2-carboxylate
CID 23222406
(3-methyl-1H-inden-2-yl) acetate
CID 101441379
bicyclo[4.2.0]octa-1,3,5-triene-7-thione
CID 54565931
bis(9H-fluorene);pentane
CID 159146463
methyl 3-(fluoromethoxy)-1H-indene-2-carboxylate
CID 102259179
1-(3-chloro-1H-inden-2-yl)-3-(dimethylamino)propan-1-one
CID 170859460

Frequently Asked Questions

What is the IUPAC name of bis(2-acetyl-3H-inden-1-olate);ethanolate;titanium?
The IUPAC name of bis(2-acetyl-3H-inden-1-olate);ethanolate;titanium (CID 50937225) is bis(2-acetyl-3H-inden-1-olate);ethanolate;titanium.
What is the SMILES notation for bis(2-acetyl-3H-inden-1-olate);ethanolate;titanium?
The canonical SMILES for bis(2-acetyl-3H-inden-1-olate);ethanolate;titanium is CC(=O)C1=C([O-])c2ccccc2C1.CC(=O)C1=C([O-])c2ccccc2C1.CC[O-].CC[O-].[Ti].
What is the InChIKey of bis(2-acetyl-3H-inden-1-olate);ethanolate;titanium?
The InChIKey is LUBDUPDQLRTNBH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C11H10O2.2C2H5O.Ti/c2*1-7(12)10-6-8-4-2-3-5-9(8)11(10)13;2*1-2-3;/h2*2-5,13H,6H2,1H3;2*2H2,1H3;/q;;2*-1;/p-2.
What are the key properties of bis(2-acetyl-3H-inden-1-olate);ethanolate;titanium?
bis(2-acetyl-3H-inden-1-olate);ethanolate;titanium has a molecular weight of 484.37 g/mol, XLogP of 0.54, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-acetyl-3H-inden-1-olate);ethanolate;titanium is sourced from PubChem (CID 50937225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).