(2-phenylphenoxy)aluminum(2+);bis(quinoline-2-carboxylate)

C32H21AlN2O5 — CID 161019161

IUPAC(2-phenylphenoxy)aluminum(2+);bis(quinoline-2-carboxylate)
SMILESO=C([O-])c1ccc2ccccc2n1.O=C([O-])c1ccc2ccccc2n1.[Al+2]Oc1ccccc1-c1ccccc1
InChIInChI=1S/C12H10O.2C10H7NO2.Al/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;2*12-10(13)9-6-5-7-3-1-2-4-8(7)11-9;/h1-9,13H;2*1-6H,(H,12,13);/q;;;+3/p-3
InChIKeyTYDBDEXVEJRPKH-UHFFFAOYSA-K
MW540.51 g/mol
LogP4.01
Rot. Bonds4

About (2-phenylphenoxy)aluminum(2+);bis(quinoline-2-carboxylate)

(2-phenylphenoxy)aluminum(2+);bis(quinoline-2-carboxylate) (PubChem CID 161019161) has the molecular formula C32H21AlN2O5 and a molecular weight of 540.51 g/mol. Its IUPAC name is (2-phenylphenoxy)aluminum(2+);bis(quinoline-2-carboxylate).

Molecular Properties

Compound Name(2-phenylphenoxy)aluminum(2+);bis(quinoline-2-carboxylate)
PubChem CID161019161
Molecular FormulaC32H21AlN2O5
Molecular Weight540.51 g/mol
Exact Mass540.13
IUPAC Name(2-phenylphenoxy)aluminum(2+);bis(quinoline-2-carboxylate)
SMILESO=C([O-])c1ccc2ccccc2n1.O=C([O-])c1ccc2ccccc2n1.[Al+2]Oc1ccccc1-c1ccccc1
InChIInChI=1S/C12H10O.2C10H7NO2.Al/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;2*12-10(13)9-6-5-7-3-1-2-4-8(7)11-9;/h1-9,13H;2*1-6H,(H,12,13);/q;;;+3/p-3
InChIKeyTYDBDEXVEJRPKH-UHFFFAOYSA-K
XLogP4.01
TPSA115.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.51
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-phenylphenoxy)aluminum(2+);bis(quinoline-2-carboxylate)?
The IUPAC name of (2-phenylphenoxy)aluminum(2+);bis(quinoline-2-carboxylate) (CID 161019161) is (2-phenylphenoxy)aluminum(2+);bis(quinoline-2-carboxylate).
What is the SMILES notation for (2-phenylphenoxy)aluminum(2+);bis(quinoline-2-carboxylate)?
The canonical SMILES for (2-phenylphenoxy)aluminum(2+);bis(quinoline-2-carboxylate) is O=C([O-])c1ccc2ccccc2n1.O=C([O-])c1ccc2ccccc2n1.[Al+2]Oc1ccccc1-c1ccccc1.
What is the InChIKey of (2-phenylphenoxy)aluminum(2+);bis(quinoline-2-carboxylate)?
The InChIKey is TYDBDEXVEJRPKH-UHFFFAOYSA-K. The full InChI is InChI=1S/C12H10O.2C10H7NO2.Al/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;2*12-10(13)9-6-5-7-3-1-2-4-8(7)11-9;/h1-9,13H;2*1-6H,(H,12,13);/q;;;+3/p-3.
What are the key properties of (2-phenylphenoxy)aluminum(2+);bis(quinoline-2-carboxylate)?
(2-phenylphenoxy)aluminum(2+);bis(quinoline-2-carboxylate) has a molecular weight of 540.51 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylphenoxy)aluminum(2+);bis(quinoline-2-carboxylate) is sourced from PubChem (CID 161019161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).