1,2-dipyridin-2-ylethane-1,2-dione;2,3-dipyridin-2-ylphenanthro[9,10-b]pyrazine;methane;phenanthrene-9,10-diamine

C53H40N8O2 — CID 158507874

About 1,2-dipyridin-2-ylethane-1,2-dione;2,3-dipyridin-2-ylphenanthro[9,10-b]pyrazine;methane;phenanthrene-9,10-diamine

1,2-dipyridin-2-ylethane-1,2-dione;2,3-dipyridin-2-ylphenanthro[9,10-b]pyrazine;methane;phenanthrene-9,10-diamine (PubChem CID 158507874) has the molecular formula C53H40N8O2 and a molecular weight of 820.96 g/mol. Its IUPAC name is 1,2-dipyridin-2-ylethane-1,2-dione;2,3-dipyridin-2-ylphenanthro[9,10-b]pyrazine;methane;phenanthrene-9,10-diamine.

Molecular Properties

• Compound Name: 1,2-dipyridin-2-ylethane-1,2-dione;2,3-dipyridin-2-ylphenanthro[9,10-b]pyrazine;methane;phenanthrene-9,10-diamine
• PubChem CID: 158507874
• Molecular Formula: C53H40N8O2
• Molecular Weight: 820.96 g/mol
• Exact Mass: 820.33
• IUPAC Name: 1,2-dipyridin-2-ylethane-1,2-dione;2,3-dipyridin-2-ylphenanthro[9,10-b]pyrazine;methane;phenanthrene-9,10-diamine
• SMILES: C.Nc1c(N)c2ccccc2c2ccccc12.O=C(C(=O)c1ccccn1)c1ccccn1.c1ccc(-c2nc3c4ccccc4c4ccccc4c3nc2-c2ccccn2)nc1
• InChI: InChI=1S/C26H16N4.C14H12N2.C12H8N2O2.CH4/c1-3-11-19-17(9-1)18-10-2-4-12-20(18)24-23(19)29-25(21-13-5-7-15-27-21)26(30-24)22-14-6-8-16-28-22;15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16;15-11(9-5-1-3-7-13-9)12(16)10-6-2-4-8-14-10;/h1-16H;1-8H,15-16H2;1-8H;1H4
• InChIKey: HKRJDVKWDMXVLY-UHFFFAOYSA-N
• XLogP: 11.40
• TPSA: 163.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.96
LogP ≤ 5	11.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diaminobenzene_1', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2-dipyridin-2-ylethane-1,2-dione;2,3-dipyridin-2-ylphenanthro[9,10-b]pyrazine;methane;phenanthrene-9,10-diamine?

The IUPAC name of 1,2-dipyridin-2-ylethane-1,2-dione;2,3-dipyridin-2-ylphenanthro[9,10-b]pyrazine;methane;phenanthrene-9,10-diamine (CID 158507874) is 1,2-dipyridin-2-ylethane-1,2-dione;2,3-dipyridin-2-ylphenanthro[9,10-b]pyrazine;methane;phenanthrene-9,10-diamine.

What is the SMILES notation for 1,2-dipyridin-2-ylethane-1,2-dione;2,3-dipyridin-2-ylphenanthro[9,10-b]pyrazine;methane;phenanthrene-9,10-diamine?

The canonical SMILES for 1,2-dipyridin-2-ylethane-1,2-dione;2,3-dipyridin-2-ylphenanthro[9,10-b]pyrazine;methane;phenanthrene-9,10-diamine is C.Nc1c(N)c2ccccc2c2ccccc12.O=C(C(=O)c1ccccn1)c1ccccn1.c1ccc(-c2nc3c4ccccc4c4ccccc4c3nc2-c2ccccn2)nc1.

What is the InChIKey of 1,2-dipyridin-2-ylethane-1,2-dione;2,3-dipyridin-2-ylphenanthro[9,10-b]pyrazine;methane;phenanthrene-9,10-diamine?

The InChIKey is HKRJDVKWDMXVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N4.C14H12N2.C12H8N2O2.CH4/c1-3-11-19-17(9-1)18-10-2-4-12-20(18)24-23(19)29-25(21-13-5-7-15-27-21)26(30-24)22-14-6-8-16-28-22;15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16;15-11(9-5-1-3-7-13-9)12(16)10-6-2-4-8-14-10;/h1-16H;1-8H,15-16H2;1-8H;1H4.

What are the key properties of 1,2-dipyridin-2-ylethane-1,2-dione;2,3-dipyridin-2-ylphenanthro[9,10-b]pyrazine;methane;phenanthrene-9,10-diamine?

1,2-dipyridin-2-ylethane-1,2-dione;2,3-dipyridin-2-ylphenanthro[9,10-b]pyrazine;methane;phenanthrene-9,10-diamine has a molecular weight of 820.96 g/mol, XLogP of 11.40, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-dipyridin-2-ylethane-1,2-dione;2,3-dipyridin-2-ylphenanthro[9,10-b]pyrazine;methane;phenanthrene-9,10-diamine is sourced from PubChem (CID 158507874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).