2-[3-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-1,10-phenanthroline

C48H28N2O — CID 118503436

About 2-[3-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-1,10-phenanthroline

2-[3-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-1,10-phenanthroline (PubChem CID 118503436) has the molecular formula C48H28N2O and a molecular weight of 648.77 g/mol. Its IUPAC name is 2-[3-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[3-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-1,10-phenanthroline
• PubChem CID: 118503436
• Molecular Formula: C48H28N2O
• Molecular Weight: 648.77 g/mol
• Exact Mass: 648.22
• IUPAC Name: 2-[3-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-1,10-phenanthroline
• SMILES: c1cc(-c2ccc3ccc4cccnc4c3n2)cc(-c2c3ccccc3c(-c3ccc4oc5cc6ccccc6cc5c4c3)c3ccccc23)c1
• InChI: InChI=1S/C48H28N2O/c1-2-10-32-28-44-41(26-31(32)9-1)40-27-35(21-23-43(40)51-44)46-38-16-5-3-14-36(38)45(37-15-4-6-17-39(37)46)34-12-7-11-33(25-34)42-22-20-30-19-18-29-13-8-24-49-47(29)48(30)50-42/h1-28H
• InChIKey: XBLJJDJTPSTPRS-UHFFFAOYSA-N
• XLogP: 13.14
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.77
LogP ≤ 5	13.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-[3-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-1,10-phenanthroline?

The IUPAC name of 2-[3-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-1,10-phenanthroline (CID 118503436) is 2-[3-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-1,10-phenanthroline.

What is the SMILES notation for 2-[3-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-1,10-phenanthroline?

The canonical SMILES for 2-[3-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-1,10-phenanthroline is c1cc(-c2ccc3ccc4cccnc4c3n2)cc(-c2c3ccccc3c(-c3ccc4oc5cc6ccccc6cc5c4c3)c3ccccc23)c1.

What is the InChIKey of 2-[3-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-1,10-phenanthroline?

The InChIKey is XBLJJDJTPSTPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N2O/c1-2-10-32-28-44-41(26-31(32)9-1)40-27-35(21-23-43(40)51-44)46-38-16-5-3-14-36(38)45(37-15-4-6-17-39(37)46)34-12-7-11-33(25-34)42-22-20-30-19-18-29-13-8-24-49-47(29)48(30)50-42/h1-28H.

What are the key properties of 2-[3-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-1,10-phenanthroline?

2-[3-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-1,10-phenanthroline has a molecular weight of 648.77 g/mol, XLogP of 13.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 118503436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).