4,7-diphenyl-1,10-phenanthroline;1,3-diphenylpropane-1,3-dione

C39H28N2O2 — CID 70006273

IUPAC4,7-diphenyl-1,10-phenanthroline;1,3-diphenylpropane-1,3-dione
SMILESO=C(CC(=O)c1ccccc1)c1ccccc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1
InChIInChI=1S/C24H16N2.C15H12O2/c1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13/h1-16H;1-10H,11H2
InChIKeyNQIZDUWWHPBEHS-UHFFFAOYSA-N
MW556.67 g/mol
LogP9.26
Rot. Bonds6

About 4,7-diphenyl-1,10-phenanthroline;1,3-diphenylpropane-1,3-dione

4,7-diphenyl-1,10-phenanthroline;1,3-diphenylpropane-1,3-dione (PubChem CID 70006273) has the molecular formula C39H28N2O2 and a molecular weight of 556.67 g/mol. Its IUPAC name is 4,7-diphenyl-1,10-phenanthroline;1,3-diphenylpropane-1,3-dione.

Molecular Properties

Compound Name4,7-diphenyl-1,10-phenanthroline;1,3-diphenylpropane-1,3-dione
PubChem CID70006273
Molecular FormulaC39H28N2O2
Molecular Weight556.67 g/mol
Exact Mass556.22
IUPAC Name4,7-diphenyl-1,10-phenanthroline;1,3-diphenylpropane-1,3-dione
SMILESO=C(CC(=O)c1ccccc1)c1ccccc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1
InChIInChI=1S/C24H16N2.C15H12O2/c1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13/h1-16H;1-10H,11H2
InChIKeyNQIZDUWWHPBEHS-UHFFFAOYSA-N
XLogP9.26
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.67
LogP ≤ 59.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 4,7-diphenyl-1,10-phenanthroline;1,3-diphenylpropane-1,3-dione?
The IUPAC name of 4,7-diphenyl-1,10-phenanthroline;1,3-diphenylpropane-1,3-dione (CID 70006273) is 4,7-diphenyl-1,10-phenanthroline;1,3-diphenylpropane-1,3-dione.
What is the SMILES notation for 4,7-diphenyl-1,10-phenanthroline;1,3-diphenylpropane-1,3-dione?
The canonical SMILES for 4,7-diphenyl-1,10-phenanthroline;1,3-diphenylpropane-1,3-dione is O=C(CC(=O)c1ccccc1)c1ccccc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.
What is the InChIKey of 4,7-diphenyl-1,10-phenanthroline;1,3-diphenylpropane-1,3-dione?
The InChIKey is NQIZDUWWHPBEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2.C15H12O2/c1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13/h1-16H;1-10H,11H2.
What are the key properties of 4,7-diphenyl-1,10-phenanthroline;1,3-diphenylpropane-1,3-dione?
4,7-diphenyl-1,10-phenanthroline;1,3-diphenylpropane-1,3-dione has a molecular weight of 556.67 g/mol, XLogP of 9.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-diphenyl-1,10-phenanthroline;1,3-diphenylpropane-1,3-dione is sourced from PubChem (CID 70006273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).