6-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-3,4-dihydronaphtho[2,3-b][1]benzofuran

C46H30O — CID 166036350

About 6-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-3,4-dihydronaphtho[2,3-b][1]benzofuran

6-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-3,4-dihydronaphtho[2,3-b][1]benzofuran (PubChem CID 166036350) has the molecular formula C46H30O and a molecular weight of 598.75 g/mol. Its IUPAC name is 6-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-3,4-dihydronaphtho[2,3-b][1]benzofuran.

Molecular Properties

• Compound Name: 6-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-3,4-dihydronaphtho[2,3-b][1]benzofuran
• PubChem CID: 166036350
• Molecular Formula: C46H30O
• Molecular Weight: 598.75 g/mol
• Exact Mass: 598.23
• IUPAC Name: 6-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-3,4-dihydronaphtho[2,3-b][1]benzofuran
• SMILES: C1=Cc2c(oc3c(-c4c5ccccc5c(-c5cccc(-c6cccc7ccccc67)c5)c5ccccc45)c4ccccc4cc23)CC1
• InChI: InChI=1S/C46H30O/c1-3-18-33-29(13-1)15-12-25-34(33)30-16-11-17-32(27-30)43-37-21-5-7-23-39(37)44(40-24-8-6-22-38(40)43)45-35-19-4-2-14-31(35)28-41-36-20-9-10-26-42(36)47-46(41)45/h1-9,11-25,27-28H,10,26H2
• InChIKey: KOJGXCJECLMONY-UHFFFAOYSA-N
• XLogP: 13.01
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.75
LogP ≤ 5	13.01
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 6-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-3,4-dihydronaphtho[2,3-b][1]benzofuran?

The IUPAC name of 6-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-3,4-dihydronaphtho[2,3-b][1]benzofuran (CID 166036350) is 6-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-3,4-dihydronaphtho[2,3-b][1]benzofuran.

What is the SMILES notation for 6-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-3,4-dihydronaphtho[2,3-b][1]benzofuran?

The canonical SMILES for 6-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-3,4-dihydronaphtho[2,3-b][1]benzofuran is C1=Cc2c(oc3c(-c4c5ccccc5c(-c5cccc(-c6cccc7ccccc67)c5)c5ccccc45)c4ccccc4cc23)CC1.

What is the InChIKey of 6-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-3,4-dihydronaphtho[2,3-b][1]benzofuran?

The InChIKey is KOJGXCJECLMONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30O/c1-3-18-33-29(13-1)15-12-25-34(33)30-16-11-17-32(27-30)43-37-21-5-7-23-39(37)44(40-24-8-6-22-38(40)43)45-35-19-4-2-14-31(35)28-41-36-20-9-10-26-42(36)47-46(41)45/h1-9,11-25,27-28H,10,26H2.

What are the key properties of 6-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-3,4-dihydronaphtho[2,3-b][1]benzofuran?

6-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-3,4-dihydronaphtho[2,3-b][1]benzofuran has a molecular weight of 598.75 g/mol, XLogP of 13.01, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-3,4-dihydronaphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 166036350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).