bis(1H-inden-1-ide);bis(prop-2-enoic acid);titanium(2+)

C24H22O4Ti — CID 18781109

IUPACbis(1H-inden-1-ide);bis(prop-2-enoic acid);titanium(2+)
SMILESC=CC(=O)O.C=CC(=O)O.[Ti+2].c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/2C9H7.2C3H4O2.Ti/c2*1-2-5-9-7-3-6-8(9)4-1;2*1-2-3(4)5;/h2*1-7H;2*2H,1H2,(H,4,5);/q2*-1;;;+2
InChIKeyDTEVMIOSEYRJEM-UHFFFAOYSA-N
MW422.30 g/mol
LogP5.63
Rot. Bonds2

About bis(1H-inden-1-ide);bis(prop-2-enoic acid);titanium(2+)

bis(1H-inden-1-ide);bis(prop-2-enoic acid);titanium(2+) (PubChem CID 18781109) has the molecular formula C24H22O4Ti and a molecular weight of 422.30 g/mol. Its IUPAC name is bis(1H-inden-1-ide);bis(prop-2-enoic acid);titanium(2+).

Molecular Properties

Compound Namebis(1H-inden-1-ide);bis(prop-2-enoic acid);titanium(2+)
PubChem CID18781109
Molecular FormulaC24H22O4Ti
Molecular Weight422.30 g/mol
Exact Mass422.10
IUPAC Namebis(1H-inden-1-ide);bis(prop-2-enoic acid);titanium(2+)
SMILESC=CC(=O)O.C=CC(=O)O.[Ti+2].c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/2C9H7.2C3H4O2.Ti/c2*1-2-5-9-7-3-6-8(9)4-1;2*1-2-3(4)5;/h2*1-7H;2*2H,1H2,(H,4,5);/q2*-1;;;+2
InChIKeyDTEVMIOSEYRJEM-UHFFFAOYSA-N
XLogP5.63
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.30
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of bis(1H-inden-1-ide);bis(prop-2-enoic acid);titanium(2+)?
The IUPAC name of bis(1H-inden-1-ide);bis(prop-2-enoic acid);titanium(2+) (CID 18781109) is bis(1H-inden-1-ide);bis(prop-2-enoic acid);titanium(2+).
What is the SMILES notation for bis(1H-inden-1-ide);bis(prop-2-enoic acid);titanium(2+)?
The canonical SMILES for bis(1H-inden-1-ide);bis(prop-2-enoic acid);titanium(2+) is C=CC(=O)O.C=CC(=O)O.[Ti+2].c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1.
What is the InChIKey of bis(1H-inden-1-ide);bis(prop-2-enoic acid);titanium(2+)?
The InChIKey is DTEVMIOSEYRJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H7.2C3H4O2.Ti/c2*1-2-5-9-7-3-6-8(9)4-1;2*1-2-3(4)5;/h2*1-7H;2*2H,1H2,(H,4,5);/q2*-1;;;+2.
What are the key properties of bis(1H-inden-1-ide);bis(prop-2-enoic acid);titanium(2+)?
bis(1H-inden-1-ide);bis(prop-2-enoic acid);titanium(2+) has a molecular weight of 422.30 g/mol, XLogP of 5.63, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1H-inden-1-ide);bis(prop-2-enoic acid);titanium(2+) is sourced from PubChem (CID 18781109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).