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

C52H30O2 — CID 164779542

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

1-[3-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran (PubChem CID 164779542) has the molecular formula C52H30O2 and a molecular weight of 686.81 g/mol. Its IUPAC name is 1-[3-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran.

Molecular Properties

• Compound Name: 1-[3-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran
• PubChem CID: 164779542
• Molecular Formula: C52H30O2
• Molecular Weight: 686.81 g/mol
• Exact Mass: 686.22
• IUPAC Name: 1-[3-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran
• SMILES: c1cc(-c2c3ccccc3c(-c3ccc4oc5cc6ccccc6cc5c4c3)c3ccccc23)cc(-c2cccc3oc4cc5ccccc5cc4c23)c1
• InChI: InChI=1S/C52H30O2/c1-3-13-33-29-48-44(26-31(33)11-1)43-28-37(23-24-46(43)53-48)51-41-19-7-5-17-39(41)50(40-18-6-8-20-42(40)51)36-16-9-15-35(25-36)38-21-10-22-47-52(38)45-27-32-12-2-4-14-34(32)30-49(45)54-47/h1-30H
• InChIKey: FVDWVJDMUOHKIE-UHFFFAOYSA-N
• XLogP: 15.10
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.81
LogP ≤ 5	15.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[3-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran (CID 164779542) is 1-[3-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran.

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

The canonical SMILES for 1-[3-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran is c1cc(-c2c3ccccc3c(-c3ccc4oc5cc6ccccc6cc5c4c3)c3ccccc23)cc(-c2cccc3oc4cc5ccccc5cc4c23)c1.

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

The InChIKey is FVDWVJDMUOHKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30O2/c1-3-13-33-29-48-44(26-31(33)11-1)43-28-37(23-24-46(43)53-48)51-41-19-7-5-17-39(41)50(40-18-6-8-20-42(40)51)36-16-9-15-35(25-36)38-21-10-22-47-52(38)45-27-32-12-2-4-14-34(32)30-49(45)54-47/h1-30H.

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

1-[3-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran has a molecular weight of 686.81 g/mol, XLogP of 15.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 164779542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).