5-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzofuran

C50H30O — CID 122425870

About 5-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzofuran

5-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzofuran (PubChem CID 122425870) has the molecular formula C50H30O and a molecular weight of 646.79 g/mol. Its IUPAC name is 5-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzofuran.

Molecular Properties

• Compound Name: 5-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzofuran
• PubChem CID: 122425870
• Molecular Formula: C50H30O
• Molecular Weight: 646.79 g/mol
• Exact Mass: 646.23
• IUPAC Name: 5-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzofuran
• SMILES: c1ccc2c(-c3c4ccccc4c(-c4ccc5cc(-c6cc7c8ccccc8oc7c7ccccc67)ccc5c4)c4ccccc34)cccc2c1
• InChI: InChI=1S/C50H30O/c1-2-14-36-31(12-1)13-11-22-39(36)49-42-19-6-4-17-40(42)48(41-18-5-7-20-43(41)49)35-27-25-32-28-34(26-24-33(32)29-35)45-30-46-38-16-9-10-23-47(38)51-50(46)44-21-8-3-15-37(44)45/h1-30H
• InChIKey: AXXQYCYWUSQJJB-UHFFFAOYSA-N
• XLogP: 14.35
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.79
LogP ≤ 5	14.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzofuran?

The IUPAC name of 5-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzofuran (CID 122425870) is 5-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzofuran.

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

The canonical SMILES for 5-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzofuran is c1ccc2c(-c3c4ccccc4c(-c4ccc5cc(-c6cc7c8ccccc8oc7c7ccccc67)ccc5c4)c4ccccc34)cccc2c1.

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

The InChIKey is AXXQYCYWUSQJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30O/c1-2-14-36-31(12-1)13-11-22-39(36)49-42-19-6-4-17-40(42)48(41-18-5-7-20-43(41)49)35-27-25-32-28-34(26-24-33(32)29-35)45-30-46-38-16-9-10-23-47(38)51-50(46)44-21-8-3-15-37(44)45/h1-30H.

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

5-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzofuran has a molecular weight of 646.79 g/mol, XLogP of 14.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 122425870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).