tetrakis(1,5-diphenylpentane-2,4-dione);zirconium(2+)

C68H64O8Zr+2 — CID 18435295

IUPACtetrakis(1,5-diphenylpentane-2,4-dione);zirconium(2+)
SMILESO=C(CC(=O)Cc1ccccc1)Cc1ccccc1.O=C(CC(=O)Cc1ccccc1)Cc1ccccc1.O=C(CC(=O)Cc1ccccc1)Cc1ccccc1.O=C(CC(=O)Cc1ccccc1)Cc1ccccc1.[Zr+2]
InChIInChI=1S/4C17H16O2.Zr/c4*18-16(11-14-7-3-1-4-8-14)13-17(19)12-15-9-5-2-6-10-15;/h4*1-10H,11-13H2;/q;;;;+2
InChIKeyKBPIZEJALQZKTC-UHFFFAOYSA-N
MW1100.48 g/mol
LogP12.00
Rot. Bonds24

About tetrakis(1,5-diphenylpentane-2,4-dione);zirconium(2+)

tetrakis(1,5-diphenylpentane-2,4-dione);zirconium(2+) (PubChem CID 18435295) has the molecular formula C68H64O8Zr+2 and a molecular weight of 1100.48 g/mol. Its IUPAC name is tetrakis(1,5-diphenylpentane-2,4-dione);zirconium(2+).

Molecular Properties

Compound Nametetrakis(1,5-diphenylpentane-2,4-dione);zirconium(2+)
PubChem CID18435295
Molecular FormulaC68H64O8Zr+2
Molecular Weight1100.48 g/mol
Exact Mass1098.36
IUPAC Nametetrakis(1,5-diphenylpentane-2,4-dione);zirconium(2+)
SMILESO=C(CC(=O)Cc1ccccc1)Cc1ccccc1.O=C(CC(=O)Cc1ccccc1)Cc1ccccc1.O=C(CC(=O)Cc1ccccc1)Cc1ccccc1.O=C(CC(=O)Cc1ccccc1)Cc1ccccc1.[Zr+2]
InChIInChI=1S/4C17H16O2.Zr/c4*18-16(11-14-7-3-1-4-8-14)13-17(19)12-15-9-5-2-6-10-15;/h4*1-10H,11-13H2;/q;;;;+2
InChIKeyKBPIZEJALQZKTC-UHFFFAOYSA-N
XLogP12.00
TPSA136.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001100.48
LogP ≤ 512.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 100945080
4-methoxy-1-phenylpent-4-en-2-one
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1-iodo-3-phenylpropan-2-one
CID 11425437
1-cyclopropyl-4-phenylbutane-1,3-dione
CID 19431038
ethane;1-hydroxy-3-phenylpropan-2-one
CID 91537381
5-methyl-1,4-diphenylhex-4-en-2-one
CID 102590808
2-phenylacetic acid;propanedioic acid
CID 159349511
tris(2-phenylacetic acid);rhodium
CID 11168112
2-phenylacetic acid;silver
CID 50912513
2-phenylacetic acid;dihydrate
CID 168967514
copper 2-phenylacetic acid
CID 54609410
ethyl 2,4-dioxo-5-phenylpentanoate
CID 11085699

Frequently Asked Questions

What is the IUPAC name of tetrakis(1,5-diphenylpentane-2,4-dione);zirconium(2+)?
The IUPAC name of tetrakis(1,5-diphenylpentane-2,4-dione);zirconium(2+) (CID 18435295) is tetrakis(1,5-diphenylpentane-2,4-dione);zirconium(2+).
What is the SMILES notation for tetrakis(1,5-diphenylpentane-2,4-dione);zirconium(2+)?
The canonical SMILES for tetrakis(1,5-diphenylpentane-2,4-dione);zirconium(2+) is O=C(CC(=O)Cc1ccccc1)Cc1ccccc1.O=C(CC(=O)Cc1ccccc1)Cc1ccccc1.O=C(CC(=O)Cc1ccccc1)Cc1ccccc1.O=C(CC(=O)Cc1ccccc1)Cc1ccccc1.[Zr+2].
What is the InChIKey of tetrakis(1,5-diphenylpentane-2,4-dione);zirconium(2+)?
The InChIKey is KBPIZEJALQZKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/4C17H16O2.Zr/c4*18-16(11-14-7-3-1-4-8-14)13-17(19)12-15-9-5-2-6-10-15;/h4*1-10H,11-13H2;/q;;;;+2.
What are the key properties of tetrakis(1,5-diphenylpentane-2,4-dione);zirconium(2+)?
tetrakis(1,5-diphenylpentane-2,4-dione);zirconium(2+) has a molecular weight of 1100.48 g/mol, XLogP of 12.00, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(1,5-diphenylpentane-2,4-dione);zirconium(2+) is sourced from PubChem (CID 18435295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).