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

C50H30N4 — CID 59010381

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

2-naphthalen-2-yl-9-[3-(9-naphthalen-2-yl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline (PubChem CID 59010381) has the molecular formula C50H30N4 and a molecular weight of 686.82 g/mol. Its IUPAC name is 2-naphthalen-2-yl-9-[3-(9-naphthalen-2-yl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-naphthalen-2-yl-9-[3-(9-naphthalen-2-yl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
• PubChem CID: 59010381
• Molecular Formula: C50H30N4
• Molecular Weight: 686.82 g/mol
• Exact Mass: 686.25
• IUPAC Name: 2-naphthalen-2-yl-9-[3-(9-naphthalen-2-yl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
• SMILES: c1cc(-c2ccc3ccc4ccc(-c5ccc6ccccc6c5)nc4c3n2)cc(-c2ccc3ccc4ccc(-c5ccc6ccccc6c5)nc4c3n2)c1
• InChI: InChI=1S/C50H30N4/c1-3-8-37-28-41(18-12-31(37)6-1)45-26-22-35-16-14-33-20-24-43(51-47(33)49(35)53-45)39-10-5-11-40(30-39)44-25-21-34-15-17-36-23-27-46(54-50(36)48(34)52-44)42-19-13-32-7-2-4-9-38(32)29-42/h1-30H
• InChIKey: OQTNVUJFSABQEM-UHFFFAOYSA-N
• XLogP: 12.85
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.82
LogP ≤ 5	12.85
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-(9-naphthalen-2-yl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline?

The IUPAC name of 2-naphthalen-2-yl-9-[3-(9-naphthalen-2-yl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline (CID 59010381) is 2-naphthalen-2-yl-9-[3-(9-naphthalen-2-yl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline.

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

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

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

The InChIKey is OQTNVUJFSABQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N4/c1-3-8-37-28-41(18-12-31(37)6-1)45-26-22-35-16-14-33-20-24-43(51-47(33)49(35)53-45)39-10-5-11-40(30-39)44-25-21-34-15-17-36-23-27-46(54-50(36)48(34)52-44)42-19-13-32-7-2-4-9-38(32)29-42/h1-30H.

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

2-naphthalen-2-yl-9-[3-(9-naphthalen-2-yl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline has a molecular weight of 686.82 g/mol, XLogP of 12.85, 4 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-(9-naphthalen-2-yl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 59010381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).