5-(3,5-diphenylphenyl)-9-[3-[3-(5-oxobenzo[h][1,6]naphthyridin-6-yl)phenyl]phenyl]benzo[c][1,10]phenanthrolin-6-one

C58H36N4O2 — CID 137401870

About 5-(3,5-diphenylphenyl)-9-[3-[3-(5-oxobenzo[h][1,6]naphthyridin-6-yl)phenyl]phenyl]benzo[c][1,10]phenanthrolin-6-one

5-(3,5-diphenylphenyl)-9-[3-[3-(5-oxobenzo[h][1,6]naphthyridin-6-yl)phenyl]phenyl]benzo[c][1,10]phenanthrolin-6-one (PubChem CID 137401870) has the molecular formula C58H36N4O2 and a molecular weight of 820.95 g/mol. Its IUPAC name is 5-(3,5-diphenylphenyl)-9-[3-[3-(5-oxobenzo[h][1,6]naphthyridin-6-yl)phenyl]phenyl]benzo[c][1,10]phenanthrolin-6-one.

Molecular Properties

• Compound Name: 5-(3,5-diphenylphenyl)-9-[3-[3-(5-oxobenzo[h][1,6]naphthyridin-6-yl)phenyl]phenyl]benzo[c][1,10]phenanthrolin-6-one
• PubChem CID: 137401870
• Molecular Formula: C58H36N4O2
• Molecular Weight: 820.95 g/mol
• Exact Mass: 820.28
• IUPAC Name: 5-(3,5-diphenylphenyl)-9-[3-[3-(5-oxobenzo[h][1,6]naphthyridin-6-yl)phenyl]phenyl]benzo[c][1,10]phenanthrolin-6-one
• SMILES: O=c1c2cccnc2c2ccccc2n1-c1cccc(-c2cccc(-c3ccc4c(=O)n(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c5c(ccc6cccnc65)c4c3)c2)c1
• InChI: InChI=1S/C58H36N4O2/c63-57-49-28-26-43(41-18-9-17-40(31-41)42-19-10-21-46(33-42)61-53-24-8-7-22-50(53)55-51(58(61)64)23-12-30-60-55)36-52(49)48-27-25-39-20-11-29-59-54(39)56(48)62(57)47-34-44(37-13-3-1-4-14-37)32-45(35-47)38-15-5-2-6-16-38/h1-36H
• InChIKey: QCAGEQXUOHDZOF-UHFFFAOYSA-N
• XLogP: 13.21
• TPSA: 69.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.95
LogP ≤ 5	13.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-diphenylphenyl)-9-[3-[3-(5-oxobenzo[h][1,6]naphthyridin-6-yl)phenyl]phenyl]benzo[c][1,10]phenanthrolin-6-one?

The IUPAC name of 5-(3,5-diphenylphenyl)-9-[3-[3-(5-oxobenzo[h][1,6]naphthyridin-6-yl)phenyl]phenyl]benzo[c][1,10]phenanthrolin-6-one (CID 137401870) is 5-(3,5-diphenylphenyl)-9-[3-[3-(5-oxobenzo[h][1,6]naphthyridin-6-yl)phenyl]phenyl]benzo[c][1,10]phenanthrolin-6-one.

What is the SMILES notation for 5-(3,5-diphenylphenyl)-9-[3-[3-(5-oxobenzo[h][1,6]naphthyridin-6-yl)phenyl]phenyl]benzo[c][1,10]phenanthrolin-6-one?

The canonical SMILES for 5-(3,5-diphenylphenyl)-9-[3-[3-(5-oxobenzo[h][1,6]naphthyridin-6-yl)phenyl]phenyl]benzo[c][1,10]phenanthrolin-6-one is O=c1c2cccnc2c2ccccc2n1-c1cccc(-c2cccc(-c3ccc4c(=O)n(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c5c(ccc6cccnc65)c4c3)c2)c1.

What is the InChIKey of 5-(3,5-diphenylphenyl)-9-[3-[3-(5-oxobenzo[h][1,6]naphthyridin-6-yl)phenyl]phenyl]benzo[c][1,10]phenanthrolin-6-one?

The InChIKey is QCAGEQXUOHDZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N4O2/c63-57-49-28-26-43(41-18-9-17-40(31-41)42-19-10-21-46(33-42)61-53-24-8-7-22-50(53)55-51(58(61)64)23-12-30-60-55)36-52(49)48-27-25-39-20-11-29-59-54(39)56(48)62(57)47-34-44(37-13-3-1-4-14-37)32-45(35-47)38-15-5-2-6-16-38/h1-36H.

What are the key properties of 5-(3,5-diphenylphenyl)-9-[3-[3-(5-oxobenzo[h][1,6]naphthyridin-6-yl)phenyl]phenyl]benzo[c][1,10]phenanthrolin-6-one?

5-(3,5-diphenylphenyl)-9-[3-[3-(5-oxobenzo[h][1,6]naphthyridin-6-yl)phenyl]phenyl]benzo[c][1,10]phenanthrolin-6-one has a molecular weight of 820.95 g/mol, XLogP of 13.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,5-diphenylphenyl)-9-[3-[3-(5-oxobenzo[h][1,6]naphthyridin-6-yl)phenyl]phenyl]benzo[c][1,10]phenanthrolin-6-one is sourced from PubChem (CID 137401870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).