2-naphthalen-2-yl-9-[3-[3-(9-naphthalen-2-yl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline

C56H34N4 — CID 59010493

About 2-naphthalen-2-yl-9-[3-[3-(9-naphthalen-2-yl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline

2-naphthalen-2-yl-9-[3-[3-(9-naphthalen-2-yl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline (PubChem CID 59010493) has the molecular formula C56H34N4 and a molecular weight of 762.92 g/mol. Its IUPAC name is 2-naphthalen-2-yl-9-[3-[3-(9-naphthalen-2-yl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-naphthalen-2-yl-9-[3-[3-(9-naphthalen-2-yl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline
• PubChem CID: 59010493
• Molecular Formula: C56H34N4
• Molecular Weight: 762.92 g/mol
• Exact Mass: 762.28
• IUPAC Name: 2-naphthalen-2-yl-9-[3-[3-(9-naphthalen-2-yl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline
• SMILES: c1cc(-c2cccc(-c3ccc4ccc5ccc(-c6ccc7ccccc7c6)nc5c4n3)c2)cc(-c2ccc3ccc4ccc(-c5ccc6ccccc6c5)nc4c3n2)c1
• InChI: InChI=1S/C56H34N4/c1-3-9-41-31-47(21-15-35(41)7-1)51-29-25-39-19-17-37-23-27-49(57-53(37)55(39)59-51)45-13-5-11-43(33-45)44-12-6-14-46(34-44)50-28-24-38-18-20-40-26-30-52(60-56(40)54(38)58-50)48-22-16-36-8-2-4-10-42(36)32-48/h1-34H
• InChIKey: AQGMOLMNTYZVSN-UHFFFAOYSA-N
• XLogP: 14.52
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.92
LogP ≤ 5	14.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-2-yl-9-[3-[3-(9-naphthalen-2-yl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline?

The IUPAC name of 2-naphthalen-2-yl-9-[3-[3-(9-naphthalen-2-yl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline (CID 59010493) is 2-naphthalen-2-yl-9-[3-[3-(9-naphthalen-2-yl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline.

What is the SMILES notation for 2-naphthalen-2-yl-9-[3-[3-(9-naphthalen-2-yl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline?

The canonical SMILES for 2-naphthalen-2-yl-9-[3-[3-(9-naphthalen-2-yl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline is c1cc(-c2cccc(-c3ccc4ccc5ccc(-c6ccc7ccccc7c6)nc5c4n3)c2)cc(-c2ccc3ccc4ccc(-c5ccc6ccccc6c5)nc4c3n2)c1.

What is the InChIKey of 2-naphthalen-2-yl-9-[3-[3-(9-naphthalen-2-yl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline?

The InChIKey is AQGMOLMNTYZVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N4/c1-3-9-41-31-47(21-15-35(41)7-1)51-29-25-39-19-17-37-23-27-49(57-53(37)55(39)59-51)45-13-5-11-43(33-45)44-12-6-14-46(34-44)50-28-24-38-18-20-40-26-30-52(60-56(40)54(38)58-50)48-22-16-36-8-2-4-10-42(36)32-48/h1-34H.

What are the key properties of 2-naphthalen-2-yl-9-[3-[3-(9-naphthalen-2-yl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline?

2-naphthalen-2-yl-9-[3-[3-(9-naphthalen-2-yl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline has a molecular weight of 762.92 g/mol, XLogP of 14.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-naphthalen-2-yl-9-[3-[3-(9-naphthalen-2-yl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 59010493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).