2-[10-(2-phenyl-[1]benzofuro[6,7-b][1]benzofuran-5-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran

C50H28O3 — CID 176745973

About 2-[10-(2-phenyl-[1]benzofuro[6,7-b][1]benzofuran-5-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran

2-[10-(2-phenyl-[1]benzofuro[6,7-b][1]benzofuran-5-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran (PubChem CID 176745973) has the molecular formula C50H28O3 and a molecular weight of 676.77 g/mol. Its IUPAC name is 2-[10-(2-phenyl-[1]benzofuro[6,7-b][1]benzofuran-5-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran.

Molecular Properties

• Compound Name: 2-[10-(2-phenyl-[1]benzofuro[6,7-b][1]benzofuran-5-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
• PubChem CID: 176745973
• Molecular Formula: C50H28O3
• Molecular Weight: 676.77 g/mol
• Exact Mass: 676.20
• IUPAC Name: 2-[10-(2-phenyl-[1]benzofuro[6,7-b][1]benzofuran-5-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
• SMILES: c1ccc(-c2cc3cc(-c4c5ccccc5c(-c5ccc6ccc7oc8ccccc8c7c6c5)c5ccccc45)c4oc5ccccc5c4c3o2)cc1
• InChI: InChI=1S/C50H28O3/c1-2-12-30(13-3-1)44-28-32-27-40(50-48(49(32)53-44)38-19-9-11-21-42(38)52-50)46-35-16-6-4-14-33(35)45(34-15-5-7-17-36(34)46)31-23-22-29-24-25-43-47(39(29)26-31)37-18-8-10-20-41(37)51-43/h1-28H
• InChIKey: QTBLXKJBVNXECY-UHFFFAOYSA-N
• XLogP: 14.69
• TPSA: 39.42 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.77
LogP ≤ 5	14.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[10-(2-phenyl-[1]benzofuro[6,7-b][1]benzofuran-5-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran?

The IUPAC name of 2-[10-(2-phenyl-[1]benzofuro[6,7-b][1]benzofuran-5-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran (CID 176745973) is 2-[10-(2-phenyl-[1]benzofuro[6,7-b][1]benzofuran-5-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran.

What is the SMILES notation for 2-[10-(2-phenyl-[1]benzofuro[6,7-b][1]benzofuran-5-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran?

The canonical SMILES for 2-[10-(2-phenyl-[1]benzofuro[6,7-b][1]benzofuran-5-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran is c1ccc(-c2cc3cc(-c4c5ccccc5c(-c5ccc6ccc7oc8ccccc8c7c6c5)c5ccccc45)c4oc5ccccc5c4c3o2)cc1.

What is the InChIKey of 2-[10-(2-phenyl-[1]benzofuro[6,7-b][1]benzofuran-5-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran?

The InChIKey is QTBLXKJBVNXECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28O3/c1-2-12-30(13-3-1)44-28-32-27-40(50-48(49(32)53-44)38-19-9-11-21-42(38)52-50)46-35-16-6-4-14-33(35)45(34-15-5-7-17-36(34)46)31-23-22-29-24-25-43-47(39(29)26-31)37-18-8-10-20-41(37)51-43/h1-28H.

What are the key properties of 2-[10-(2-phenyl-[1]benzofuro[6,7-b][1]benzofuran-5-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran?

2-[10-(2-phenyl-[1]benzofuro[6,7-b][1]benzofuran-5-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran has a molecular weight of 676.77 g/mol, XLogP of 14.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[10-(2-phenyl-[1]benzofuro[6,7-b][1]benzofuran-5-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran is sourced from PubChem (CID 176745973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).