bis(2-bromophenolate);bis(pyridin-2-ylmethanolate);titanium(4+)

C24H20Br2N2O4Ti — CID 139128842

IUPACbis(2-bromophenolate);bis(pyridin-2-ylmethanolate);titanium(4+)
SMILES[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]c1ccccc1Br.[O-]c1ccccc1Br.[Ti+4]
InChIInChI=1S/2C6H5BrO.2C6H6NO.Ti/c2*7-5-3-1-2-4-6(5)8;2*8-5-6-3-1-2-4-7-6;/h2*1-4,8H;2*1-4H,5H2;/q;;2*-1;+4/p-2
InChIKeyVGQZHBIQROLDPE-UHFFFAOYSA-L
MW608.11 g/mol
LogP2.93
Rot. Bonds2

About bis(2-bromophenolate);bis(pyridin-2-ylmethanolate);titanium(4+)

bis(2-bromophenolate);bis(pyridin-2-ylmethanolate);titanium(4+) (PubChem CID 139128842) has the molecular formula C24H20Br2N2O4Ti and a molecular weight of 608.11 g/mol. Its IUPAC name is bis(2-bromophenolate);bis(pyridin-2-ylmethanolate);titanium(4+).

Molecular Properties

Compound Namebis(2-bromophenolate);bis(pyridin-2-ylmethanolate);titanium(4+)
PubChem CID139128842
Molecular FormulaC24H20Br2N2O4Ti
Molecular Weight608.11 g/mol
Exact Mass605.93
IUPAC Namebis(2-bromophenolate);bis(pyridin-2-ylmethanolate);titanium(4+)
SMILES[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]c1ccccc1Br.[O-]c1ccccc1Br.[Ti+4]
InChIInChI=1S/2C6H5BrO.2C6H6NO.Ti/c2*7-5-3-1-2-4-6(5)8;2*8-5-6-3-1-2-4-7-6;/h2*1-4,8H;2*1-4H,5H2;/q;;2*-1;+4/p-2
InChIKeyVGQZHBIQROLDPE-UHFFFAOYSA-L
XLogP2.93
TPSA118.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.11
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(2-bromophenolate);bis(pyridin-2-ylmethanolate);titanium(4+)?
The IUPAC name of bis(2-bromophenolate);bis(pyridin-2-ylmethanolate);titanium(4+) (CID 139128842) is bis(2-bromophenolate);bis(pyridin-2-ylmethanolate);titanium(4+).
What is the SMILES notation for bis(2-bromophenolate);bis(pyridin-2-ylmethanolate);titanium(4+)?
The canonical SMILES for bis(2-bromophenolate);bis(pyridin-2-ylmethanolate);titanium(4+) is [O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]c1ccccc1Br.[O-]c1ccccc1Br.[Ti+4].
What is the InChIKey of bis(2-bromophenolate);bis(pyridin-2-ylmethanolate);titanium(4+)?
The InChIKey is VGQZHBIQROLDPE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H5BrO.2C6H6NO.Ti/c2*7-5-3-1-2-4-6(5)8;2*8-5-6-3-1-2-4-7-6;/h2*1-4,8H;2*1-4H,5H2;/q;;2*-1;+4/p-2.
What are the key properties of bis(2-bromophenolate);bis(pyridin-2-ylmethanolate);titanium(4+)?
bis(2-bromophenolate);bis(pyridin-2-ylmethanolate);titanium(4+) has a molecular weight of 608.11 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-bromophenolate);bis(pyridin-2-ylmethanolate);titanium(4+) is sourced from PubChem (CID 139128842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).