2-bis(1,3-dioxo-1,3-diphenylpropan-2-yl)alumanyl-1,3-diphenylpropane-1,3-dione

C45H33AlO6 — CID 177391410

IUPAC2-bis(1,3-dioxo-1,3-diphenylpropan-2-yl)alumanyl-1,3-diphenylpropane-1,3-dione
SMILESO=C(c1ccccc1)C(C(=O)c1ccccc1)[Al](C(C(=O)c1ccccc1)C(=O)c1ccccc1)C(C(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/3C15H11O2.Al/c3*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;/h3*1-11H;
InChIKeyKODOWFUFIINMKH-UHFFFAOYSA-N
MW696.74 g/mol
LogP8.89
Rot. Bonds15

About 2-bis(1,3-dioxo-1,3-diphenylpropan-2-yl)alumanyl-1,3-diphenylpropane-1,3-dione

2-bis(1,3-dioxo-1,3-diphenylpropan-2-yl)alumanyl-1,3-diphenylpropane-1,3-dione (PubChem CID 177391410) has the molecular formula C45H33AlO6 and a molecular weight of 696.74 g/mol. Its IUPAC name is 2-bis(1,3-dioxo-1,3-diphenylpropan-2-yl)alumanyl-1,3-diphenylpropane-1,3-dione.

Molecular Properties

Compound Name2-bis(1,3-dioxo-1,3-diphenylpropan-2-yl)alumanyl-1,3-diphenylpropane-1,3-dione
PubChem CID177391410
Molecular FormulaC45H33AlO6
Molecular Weight696.74 g/mol
Exact Mass696.21
IUPAC Name2-bis(1,3-dioxo-1,3-diphenylpropan-2-yl)alumanyl-1,3-diphenylpropane-1,3-dione
SMILESO=C(c1ccccc1)C(C(=O)c1ccccc1)[Al](C(C(=O)c1ccccc1)C(=O)c1ccccc1)C(C(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/3C15H11O2.Al/c3*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;/h3*1-11H;
InChIKeyKODOWFUFIINMKH-UHFFFAOYSA-N
XLogP8.89
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.74
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione
CID 4277936
4-benzoylheptane-3,5-dione
CID 107431218
2-hydroxy-1,2-diphenylethanone
CID 159399559
(2R)-2-chloro-2-fluoro-1-phenylethanone
CID 93494146
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
4,4,4-trifluoro-2,3-dihydroxy-1-phenylbutan-1-one
CID 20709916
2,3,4,4-tetrahydroxy-1-phenylbutan-1-one
CID 66852156
2-bromo-1-phenylpropan-1-one;ethane
CID 91095802
2,5-dibromo-1,6-diphenylhexane-1,6-dione
CID 2762432
2-ethyl-1,3-diphenylpropane-1,3-dione
CID 10514968
2,3-diamino-4-oxo-4-phenylbutanoic acid
CID 172863570
N-methyl-N-(1-oxo-1-phenylpropan-2-yl)benzamide
CID 11119051

Frequently Asked Questions

What is the IUPAC name of 2-bis(1,3-dioxo-1,3-diphenylpropan-2-yl)alumanyl-1,3-diphenylpropane-1,3-dione?
The IUPAC name of 2-bis(1,3-dioxo-1,3-diphenylpropan-2-yl)alumanyl-1,3-diphenylpropane-1,3-dione (CID 177391410) is 2-bis(1,3-dioxo-1,3-diphenylpropan-2-yl)alumanyl-1,3-diphenylpropane-1,3-dione.
What is the SMILES notation for 2-bis(1,3-dioxo-1,3-diphenylpropan-2-yl)alumanyl-1,3-diphenylpropane-1,3-dione?
The canonical SMILES for 2-bis(1,3-dioxo-1,3-diphenylpropan-2-yl)alumanyl-1,3-diphenylpropane-1,3-dione is O=C(c1ccccc1)C(C(=O)c1ccccc1)[Al](C(C(=O)c1ccccc1)C(=O)c1ccccc1)C(C(=O)c1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of 2-bis(1,3-dioxo-1,3-diphenylpropan-2-yl)alumanyl-1,3-diphenylpropane-1,3-dione?
The InChIKey is KODOWFUFIINMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/3C15H11O2.Al/c3*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;/h3*1-11H;.
What are the key properties of 2-bis(1,3-dioxo-1,3-diphenylpropan-2-yl)alumanyl-1,3-diphenylpropane-1,3-dione?
2-bis(1,3-dioxo-1,3-diphenylpropan-2-yl)alumanyl-1,3-diphenylpropane-1,3-dione has a molecular weight of 696.74 g/mol, XLogP of 8.89, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bis(1,3-dioxo-1,3-diphenylpropan-2-yl)alumanyl-1,3-diphenylpropane-1,3-dione is sourced from PubChem (CID 177391410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).