3-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,3-b][1]benzofuran

C50H30O — CID 122426333

About 3-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,3-b][1]benzofuran

3-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,3-b][1]benzofuran (PubChem CID 122426333) has the molecular formula C50H30O and a molecular weight of 646.79 g/mol. Its IUPAC name is 3-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,3-b][1]benzofuran.

Molecular Properties

• Compound Name: 3-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,3-b][1]benzofuran
• PubChem CID: 122426333
• Molecular Formula: C50H30O
• Molecular Weight: 646.79 g/mol
• Exact Mass: 646.23
• IUPAC Name: 3-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,3-b][1]benzofuran
• SMILES: c1ccc2cc3c(cc2c1)oc1cc(-c2ccc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)c4ccccc24)ccc13
• InChI: InChI=1S/C50H30O/c1-2-14-33-29-48-46(28-32(33)13-1)39-25-24-34(30-47(39)51-48)36-26-27-45(38-18-6-5-17-37(36)38)50-43-21-9-7-19-41(43)49(42-20-8-10-22-44(42)50)40-23-11-15-31-12-3-4-16-35(31)40/h1-30H
• InChIKey: GTMILAREUXBYEM-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 3-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,3-b][1]benzofuran?

The IUPAC name of 3-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,3-b][1]benzofuran (CID 122426333) is 3-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,3-b][1]benzofuran.

What is the SMILES notation for 3-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,3-b][1]benzofuran?

The canonical SMILES for 3-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,3-b][1]benzofuran is c1ccc2cc3c(cc2c1)oc1cc(-c2ccc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)c4ccccc24)ccc13.

What is the InChIKey of 3-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,3-b][1]benzofuran?

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

What are the key properties of 3-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,3-b][1]benzofuran?

3-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,3-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 3-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 122426333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).