2-[5-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-1,10-phenanthroline

C46H28N2 — CID 145221325

About 2-[5-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-1,10-phenanthroline

2-[5-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-1,10-phenanthroline (PubChem CID 145221325) has the molecular formula C46H28N2 and a molecular weight of 608.74 g/mol. Its IUPAC name is 2-[5-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[5-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-1,10-phenanthroline
• PubChem CID: 145221325
• Molecular Formula: C46H28N2
• Molecular Weight: 608.74 g/mol
• Exact Mass: 608.23
• IUPAC Name: 2-[5-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-1,10-phenanthroline
• SMILES: c1ccc2c(-c3c4ccccc4c(-c4cccc5c(-c6ccc7ccc8cccnc8c7n6)cccc45)c4ccccc34)cccc2c1
• InChI: InChI=1S/C46H28N2/c1-2-14-32-29(11-1)12-7-22-36(32)43-38-15-3-5-17-40(38)44(41-18-6-4-16-39(41)43)37-23-9-19-33-34(37)20-8-21-35(33)42-27-26-31-25-24-30-13-10-28-47-45(30)46(31)48-42/h1-28H
• InChIKey: OMGLMVJUJAPHAV-UHFFFAOYSA-N
• XLogP: 12.40
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.74
LogP ≤ 5	12.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-1,10-phenanthroline?

The IUPAC name of 2-[5-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-1,10-phenanthroline (CID 145221325) is 2-[5-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-1,10-phenanthroline.

What is the SMILES notation for 2-[5-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-1,10-phenanthroline?

The canonical SMILES for 2-[5-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-1,10-phenanthroline is c1ccc2c(-c3c4ccccc4c(-c4cccc5c(-c6ccc7ccc8cccnc8c7n6)cccc45)c4ccccc34)cccc2c1.

What is the InChIKey of 2-[5-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-1,10-phenanthroline?

The InChIKey is OMGLMVJUJAPHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2/c1-2-14-32-29(11-1)12-7-22-36(32)43-38-15-3-5-17-40(38)44(41-18-6-4-16-39(41)43)37-23-9-19-33-34(37)20-8-21-35(33)42-27-26-31-25-24-30-13-10-28-47-45(30)46(31)48-42/h1-28H.

What are the key properties of 2-[5-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-1,10-phenanthroline?

2-[5-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-1,10-phenanthroline has a molecular weight of 608.74 g/mol, XLogP of 12.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-1,10-phenanthroline is sourced from PubChem (CID 145221325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).