1,2-diphenylethane-1,2-dione;4,7-diphenyl-1,10-phenanthroline;methane

C39H30N2O2 — CID 18628384

IUPAC1,2-diphenylethane-1,2-dione;4,7-diphenyl-1,10-phenanthroline;methane
SMILESC.O=C(C(=O)c1ccccc1)c1ccccc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1
InChIInChI=1S/C24H16N2.C14H10O2.CH4/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;15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;/h1-16H;1-10H;1H4
InChIKeyIRYREZRXCXWMMZ-UHFFFAOYSA-N
MW558.68 g/mol
LogP9.51
Rot. Bonds5

About 1,2-diphenylethane-1,2-dione;4,7-diphenyl-1,10-phenanthroline;methane

1,2-diphenylethane-1,2-dione;4,7-diphenyl-1,10-phenanthroline;methane (PubChem CID 18628384) has the molecular formula C39H30N2O2 and a molecular weight of 558.68 g/mol. Its IUPAC name is 1,2-diphenylethane-1,2-dione;4,7-diphenyl-1,10-phenanthroline;methane.

Molecular Properties

Compound Name1,2-diphenylethane-1,2-dione;4,7-diphenyl-1,10-phenanthroline;methane
PubChem CID18628384
Molecular FormulaC39H30N2O2
Molecular Weight558.68 g/mol
Exact Mass558.23
IUPAC Name1,2-diphenylethane-1,2-dione;4,7-diphenyl-1,10-phenanthroline;methane
SMILESC.O=C(C(=O)c1ccccc1)c1ccccc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1
InChIInChI=1S/C24H16N2.C14H10O2.CH4/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;15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;/h1-16H;1-10H;1H4
InChIKeyIRYREZRXCXWMMZ-UHFFFAOYSA-N
XLogP9.51
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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 1,2-diphenylethane-1,2-dione;4,7-diphenyl-1,10-phenanthroline;methane?
The IUPAC name of 1,2-diphenylethane-1,2-dione;4,7-diphenyl-1,10-phenanthroline;methane (CID 18628384) is 1,2-diphenylethane-1,2-dione;4,7-diphenyl-1,10-phenanthroline;methane.
What is the SMILES notation for 1,2-diphenylethane-1,2-dione;4,7-diphenyl-1,10-phenanthroline;methane?
The canonical SMILES for 1,2-diphenylethane-1,2-dione;4,7-diphenyl-1,10-phenanthroline;methane is C.O=C(C(=O)c1ccccc1)c1ccccc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.
What is the InChIKey of 1,2-diphenylethane-1,2-dione;4,7-diphenyl-1,10-phenanthroline;methane?
The InChIKey is IRYREZRXCXWMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2.C14H10O2.CH4/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;15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;/h1-16H;1-10H;1H4.
What are the key properties of 1,2-diphenylethane-1,2-dione;4,7-diphenyl-1,10-phenanthroline;methane?
1,2-diphenylethane-1,2-dione;4,7-diphenyl-1,10-phenanthroline;methane has a molecular weight of 558.68 g/mol, XLogP of 9.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diphenylethane-1,2-dione;4,7-diphenyl-1,10-phenanthroline;methane is sourced from PubChem (CID 18628384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).