1,10-dihydro-1,10-phenanthroline-4,7-dione;tris(1,3-diphenylpropane-1,3-dione)

C57H44N2O8 — CID 160513391

IUPAC1,10-dihydro-1,10-phenanthroline-4,7-dione;tris(1,3-diphenylpropane-1,3-dione)
SMILESO=C(CC(=O)c1ccccc1)c1ccccc1.O=C(CC(=O)c1ccccc1)c1ccccc1.O=C(CC(=O)c1ccccc1)c1ccccc1.O=c1cc[nH]c2c1ccc1c(=O)cc[nH]c12
InChIInChI=1S/3C15H12O2.C12H8N2O2/c3*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;15-9-3-5-13-11-7(9)1-2-8-10(16)4-6-14-12(8)11/h3*1-10H,11H2;1-6H,(H,13,15)(H,14,16)
InChIKeyQTIIUUMJWUPLDO-UHFFFAOYSA-N
MW884.99 g/mol
LogP10.80
Rot. Bonds12

About 1,10-dihydro-1,10-phenanthroline-4,7-dione;tris(1,3-diphenylpropane-1,3-dione)

1,10-dihydro-1,10-phenanthroline-4,7-dione;tris(1,3-diphenylpropane-1,3-dione) (PubChem CID 160513391) has the molecular formula C57H44N2O8 and a molecular weight of 884.99 g/mol. Its IUPAC name is 1,10-dihydro-1,10-phenanthroline-4,7-dione;tris(1,3-diphenylpropane-1,3-dione).

Molecular Properties

Compound Name1,10-dihydro-1,10-phenanthroline-4,7-dione;tris(1,3-diphenylpropane-1,3-dione)
PubChem CID160513391
Molecular FormulaC57H44N2O8
Molecular Weight884.99 g/mol
Exact Mass884.31
IUPAC Name1,10-dihydro-1,10-phenanthroline-4,7-dione;tris(1,3-diphenylpropane-1,3-dione)
SMILESO=C(CC(=O)c1ccccc1)c1ccccc1.O=C(CC(=O)c1ccccc1)c1ccccc1.O=C(CC(=O)c1ccccc1)c1ccccc1.O=c1cc[nH]c2c1ccc1c(=O)cc[nH]c12
InChIInChI=1S/3C15H12O2.C12H8N2O2/c3*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;15-9-3-5-13-11-7(9)1-2-8-10(16)4-6-14-12(8)11/h3*1-10H,11H2;1-6H,(H,13,15)(H,14,16)
InChIKeyQTIIUUMJWUPLDO-UHFFFAOYSA-N
XLogP10.80
TPSA168.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.99
LogP ≤ 510.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 173152165
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(3-oxo-3-phenylpropanoyl) 3-oxo-3-phenylpropanoate
CID 87499200
silver 3-oxo-3-phenylpropanoate
CID 86633512
benzene;1H-quinolin-4-one
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chromium(2+);tris(3-oxo-3-phenylpropanoate)
CID 20833080
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CID 175058632

Frequently Asked Questions

What is the IUPAC name of 1,10-dihydro-1,10-phenanthroline-4,7-dione;tris(1,3-diphenylpropane-1,3-dione)?
The IUPAC name of 1,10-dihydro-1,10-phenanthroline-4,7-dione;tris(1,3-diphenylpropane-1,3-dione) (CID 160513391) is 1,10-dihydro-1,10-phenanthroline-4,7-dione;tris(1,3-diphenylpropane-1,3-dione).
What is the SMILES notation for 1,10-dihydro-1,10-phenanthroline-4,7-dione;tris(1,3-diphenylpropane-1,3-dione)?
The canonical SMILES for 1,10-dihydro-1,10-phenanthroline-4,7-dione;tris(1,3-diphenylpropane-1,3-dione) is O=C(CC(=O)c1ccccc1)c1ccccc1.O=C(CC(=O)c1ccccc1)c1ccccc1.O=C(CC(=O)c1ccccc1)c1ccccc1.O=c1cc[nH]c2c1ccc1c(=O)cc[nH]c12.
What is the InChIKey of 1,10-dihydro-1,10-phenanthroline-4,7-dione;tris(1,3-diphenylpropane-1,3-dione)?
The InChIKey is QTIIUUMJWUPLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/3C15H12O2.C12H8N2O2/c3*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;15-9-3-5-13-11-7(9)1-2-8-10(16)4-6-14-12(8)11/h3*1-10H,11H2;1-6H,(H,13,15)(H,14,16).
What are the key properties of 1,10-dihydro-1,10-phenanthroline-4,7-dione;tris(1,3-diphenylpropane-1,3-dione)?
1,10-dihydro-1,10-phenanthroline-4,7-dione;tris(1,3-diphenylpropane-1,3-dione) has a molecular weight of 884.99 g/mol, XLogP of 10.80, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10-dihydro-1,10-phenanthroline-4,7-dione;tris(1,3-diphenylpropane-1,3-dione) is sourced from PubChem (CID 160513391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).