aluminum tris(2-carboxy-4,6-bis(1-phenylethyl)phenolate)

C69H63AlO9 — CID 173457169

IUPACaluminum tris(2-carboxy-4,6-bis(1-phenylethyl)phenolate)
SMILESCC(c1ccccc1)c1cc(C(=O)O)c([O-])c(C(C)c2ccccc2)c1.CC(c1ccccc1)c1cc(C(=O)O)c([O-])c(C(C)c2ccccc2)c1.CC(c1ccccc1)c1cc(C(=O)O)c([O-])c(C(C)c2ccccc2)c1.[Al+3]
InChIInChI=1S/3C23H22O3.Al/c3*1-15(17-9-5-3-6-10-17)19-13-20(22(24)21(14-19)23(25)26)16(2)18-11-7-4-8-12-18;/h3*3-16,24H,1-2H3,(H,25,26);/q;;;+3/p-3
InChIKeyKHTGGUKKGUNVMC-UHFFFAOYSA-K
MW1063.24 g/mol
LogP13.91
Rot. Bonds15

About aluminum tris(2-carboxy-4,6-bis(1-phenylethyl)phenolate)

aluminum tris(2-carboxy-4,6-bis(1-phenylethyl)phenolate) (PubChem CID 173457169) has the molecular formula C69H63AlO9 and a molecular weight of 1063.24 g/mol. Its IUPAC name is aluminum tris(2-carboxy-4,6-bis(1-phenylethyl)phenolate).

Molecular Properties

Compound Namealuminum tris(2-carboxy-4,6-bis(1-phenylethyl)phenolate)
PubChem CID173457169
Molecular FormulaC69H63AlO9
Molecular Weight1063.24 g/mol
Exact Mass1062.43
IUPAC Namealuminum tris(2-carboxy-4,6-bis(1-phenylethyl)phenolate)
SMILESCC(c1ccccc1)c1cc(C(=O)O)c([O-])c(C(C)c2ccccc2)c1.CC(c1ccccc1)c1cc(C(=O)O)c([O-])c(C(C)c2ccccc2)c1.CC(c1ccccc1)c1cc(C(=O)O)c([O-])c(C(C)c2ccccc2)c1.[Al+3]
InChIInChI=1S/3C23H22O3.Al/c3*1-15(17-9-5-3-6-10-17)19-13-20(22(24)21(14-19)23(25)26)16(2)18-11-7-4-8-12-18;/h3*3-16,24H,1-2H3,(H,25,26);/q;;;+3/p-3
InChIKeyKHTGGUKKGUNVMC-UHFFFAOYSA-K
XLogP13.91
TPSA181.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001063.24
LogP ≤ 513.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-carboxy-4-(1-phenylethyl)phenolate
CID 54708045
zinc bis(2-carboxy-4-(1-phenylethyl)phenolate)
CID 54721130
3-[bis(4-propan-2-ylphenyl)methyl]-2-hydroxy-5-(1-phenylethyl)benzoic acid
CID 139751316
2-hydroxy-5-(1-phenylethyl)benzoic acid
CID 11402235
3-(1,3-diphenylbutyl)-2-hydroxy-5-(1-phenylethyl)benzoic acid
CID 15085359
2,5-dihydroxy-4-(1-phenylethyl)benzoic acid
CID 21413983
3-hexan-2-yl-2-hydroxy-5-(1-phenylethyl)benzoic acid
CID 150931941
2-hydroxy-3-[1-[4-(1-phenylethyl)phenyl]ethyl]benzoic acid
CID 19033709
1-phenylethylbenzene;stibane
CID 174965918
5-bromo-2-hydroxy-3-(1-phenylethyl)benzoic acid
CID 19602303
2-hydroxy-5-(1-phenylethyl)-3-(2-phenylpropan-2-yl)benzoic acid
CID 19770533
5-(1-phenylethyl)-2-[1-[4-(1-phenylethyl)phenyl]ethoxy]benzoic acid
CID 151769590

Frequently Asked Questions

What is the IUPAC name of aluminum tris(2-carboxy-4,6-bis(1-phenylethyl)phenolate)?
The IUPAC name of aluminum tris(2-carboxy-4,6-bis(1-phenylethyl)phenolate) (CID 173457169) is aluminum tris(2-carboxy-4,6-bis(1-phenylethyl)phenolate).
What is the SMILES notation for aluminum tris(2-carboxy-4,6-bis(1-phenylethyl)phenolate)?
The canonical SMILES for aluminum tris(2-carboxy-4,6-bis(1-phenylethyl)phenolate) is CC(c1ccccc1)c1cc(C(=O)O)c([O-])c(C(C)c2ccccc2)c1.CC(c1ccccc1)c1cc(C(=O)O)c([O-])c(C(C)c2ccccc2)c1.CC(c1ccccc1)c1cc(C(=O)O)c([O-])c(C(C)c2ccccc2)c1.[Al+3].
What is the InChIKey of aluminum tris(2-carboxy-4,6-bis(1-phenylethyl)phenolate)?
The InChIKey is KHTGGUKKGUNVMC-UHFFFAOYSA-K. The full InChI is InChI=1S/3C23H22O3.Al/c3*1-15(17-9-5-3-6-10-17)19-13-20(22(24)21(14-19)23(25)26)16(2)18-11-7-4-8-12-18;/h3*3-16,24H,1-2H3,(H,25,26);/q;;;+3/p-3.
What are the key properties of aluminum tris(2-carboxy-4,6-bis(1-phenylethyl)phenolate)?
aluminum tris(2-carboxy-4,6-bis(1-phenylethyl)phenolate) has a molecular weight of 1063.24 g/mol, XLogP of 13.91, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum tris(2-carboxy-4,6-bis(1-phenylethyl)phenolate) is sourced from PubChem (CID 173457169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).