5-(10-phenanthren-9-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[6,5-b][1]benzofuran

C48H28O2 — CID 174254499

About 5-(10-phenanthren-9-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[6,5-b][1]benzofuran

5-(10-phenanthren-9-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[6,5-b][1]benzofuran (PubChem CID 174254499) has the molecular formula C48H28O2 and a molecular weight of 636.75 g/mol. Its IUPAC name is 5-(10-phenanthren-9-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[6,5-b][1]benzofuran.

Molecular Properties

• Compound Name: 5-(10-phenanthren-9-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[6,5-b][1]benzofuran
• PubChem CID: 174254499
• Molecular Formula: C48H28O2
• Molecular Weight: 636.75 g/mol
• Exact Mass: 636.21
• IUPAC Name: 5-(10-phenanthren-9-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[6,5-b][1]benzofuran
• SMILES: c1ccc(-c2cc3cc4c(cc3o2)oc2cccc(-c3c5ccccc5c(-c5cc6ccccc6c6ccccc56)c5ccccc35)c24)cc1
• InChI: InChI=1S/C48H28O2/c1-2-13-29(14-3-1)43-27-31-26-41-45(28-44(31)50-43)49-42-24-12-23-39(48(41)42)46-35-19-8-10-21-37(35)47(38-22-11-9-20-36(38)46)40-25-30-15-4-5-16-32(30)33-17-6-7-18-34(33)40/h1-28H
• InChIKey: MLSYBUWMVKJYAB-UHFFFAOYSA-N
• XLogP: 13.95
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.75
LogP ≤ 5	13.95
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 5-(10-phenanthren-9-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[6,5-b][1]benzofuran?

The IUPAC name of 5-(10-phenanthren-9-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[6,5-b][1]benzofuran (CID 174254499) is 5-(10-phenanthren-9-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[6,5-b][1]benzofuran.

What is the SMILES notation for 5-(10-phenanthren-9-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[6,5-b][1]benzofuran?

The canonical SMILES for 5-(10-phenanthren-9-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[6,5-b][1]benzofuran is c1ccc(-c2cc3cc4c(cc3o2)oc2cccc(-c3c5ccccc5c(-c5cc6ccccc6c6ccccc56)c5ccccc35)c24)cc1.

What is the InChIKey of 5-(10-phenanthren-9-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[6,5-b][1]benzofuran?

The InChIKey is MLSYBUWMVKJYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28O2/c1-2-13-29(14-3-1)43-27-31-26-41-45(28-44(31)50-43)49-42-24-12-23-39(48(41)42)46-35-19-8-10-21-37(35)47(38-22-11-9-20-36(38)46)40-25-30-15-4-5-16-32(30)33-17-6-7-18-34(33)40/h1-28H.

What are the key properties of 5-(10-phenanthren-9-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[6,5-b][1]benzofuran?

5-(10-phenanthren-9-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[6,5-b][1]benzofuran has a molecular weight of 636.75 g/mol, XLogP of 13.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(10-phenanthren-9-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[6,5-b][1]benzofuran is sourced from PubChem (CID 174254499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).