aluminum tris(2,3-bis(2-methylquinolin-8-yl)-4-phenylphenolate)

C96H69AlN6O3 — CID 160714200

IUPACaluminum tris(2,3-bis(2-methylquinolin-8-yl)-4-phenylphenolate)
SMILESCc1ccc2cccc(-c3c([O-])ccc(-c4ccccc4)c3-c3cccc4ccc(C)nc34)c2n1.Cc1ccc2cccc(-c3c([O-])ccc(-c4ccccc4)c3-c3cccc4ccc(C)nc34)c2n1.Cc1ccc2cccc(-c3c([O-])ccc(-c4ccccc4)c3-c3cccc4ccc(C)nc34)c2n1.[Al+3]
InChIInChI=1S/3C32H24N2O.Al/c3*1-20-14-16-23-10-6-12-26(31(23)33-20)29-25(22-8-4-3-5-9-22)18-19-28(35)30(29)27-13-7-11-24-17-15-21(2)34-32(24)27;/h3*3-19,35H,1-2H3;/q;;;+3/p-3
InChIKeyRSGHANWJRQOENW-UHFFFAOYSA-K
MW1381.63 g/mol
LogP22.04
Rot. Bonds9

About aluminum tris(2,3-bis(2-methylquinolin-8-yl)-4-phenylphenolate)

aluminum tris(2,3-bis(2-methylquinolin-8-yl)-4-phenylphenolate) (PubChem CID 160714200) has the molecular formula C96H69AlN6O3 and a molecular weight of 1381.63 g/mol. Its IUPAC name is aluminum tris(2,3-bis(2-methylquinolin-8-yl)-4-phenylphenolate).

Molecular Properties

Compound Namealuminum tris(2,3-bis(2-methylquinolin-8-yl)-4-phenylphenolate)
PubChem CID160714200
Molecular FormulaC96H69AlN6O3
Molecular Weight1381.63 g/mol
Exact Mass1380.52
IUPAC Namealuminum tris(2,3-bis(2-methylquinolin-8-yl)-4-phenylphenolate)
SMILESCc1ccc2cccc(-c3c([O-])ccc(-c4ccccc4)c3-c3cccc4ccc(C)nc34)c2n1.Cc1ccc2cccc(-c3c([O-])ccc(-c4ccccc4)c3-c3cccc4ccc(C)nc34)c2n1.Cc1ccc2cccc(-c3c([O-])ccc(-c4ccccc4)c3-c3cccc4ccc(C)nc34)c2n1.[Al+3]
InChIInChI=1S/3C32H24N2O.Al/c3*1-20-14-16-23-10-6-12-26(31(23)33-20)29-25(22-8-4-3-5-9-22)18-19-28(35)30(29)27-13-7-11-24-17-15-21(2)34-32(24)27;/h3*3-19,35H,1-2H3;/q;;;+3/p-3
InChIKeyRSGHANWJRQOENW-UHFFFAOYSA-K
XLogP22.04
TPSA146.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001381.63
LogP ≤ 522.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of aluminum tris(2,3-bis(2-methylquinolin-8-yl)-4-phenylphenolate)?
The IUPAC name of aluminum tris(2,3-bis(2-methylquinolin-8-yl)-4-phenylphenolate) (CID 160714200) is aluminum tris(2,3-bis(2-methylquinolin-8-yl)-4-phenylphenolate).
What is the SMILES notation for aluminum tris(2,3-bis(2-methylquinolin-8-yl)-4-phenylphenolate)?
The canonical SMILES for aluminum tris(2,3-bis(2-methylquinolin-8-yl)-4-phenylphenolate) is Cc1ccc2cccc(-c3c([O-])ccc(-c4ccccc4)c3-c3cccc4ccc(C)nc34)c2n1.Cc1ccc2cccc(-c3c([O-])ccc(-c4ccccc4)c3-c3cccc4ccc(C)nc34)c2n1.Cc1ccc2cccc(-c3c([O-])ccc(-c4ccccc4)c3-c3cccc4ccc(C)nc34)c2n1.[Al+3].
What is the InChIKey of aluminum tris(2,3-bis(2-methylquinolin-8-yl)-4-phenylphenolate)?
The InChIKey is RSGHANWJRQOENW-UHFFFAOYSA-K. The full InChI is InChI=1S/3C32H24N2O.Al/c3*1-20-14-16-23-10-6-12-26(31(23)33-20)29-25(22-8-4-3-5-9-22)18-19-28(35)30(29)27-13-7-11-24-17-15-21(2)34-32(24)27;/h3*3-19,35H,1-2H3;/q;;;+3/p-3.
What are the key properties of aluminum tris(2,3-bis(2-methylquinolin-8-yl)-4-phenylphenolate)?
aluminum tris(2,3-bis(2-methylquinolin-8-yl)-4-phenylphenolate) has a molecular weight of 1381.63 g/mol, XLogP of 22.04, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum tris(2,3-bis(2-methylquinolin-8-yl)-4-phenylphenolate) is sourced from PubChem (CID 160714200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).