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

C50H30O — CID 134487809

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

9-[10-(4-naphthalen-2-ylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran (PubChem CID 134487809) has the molecular formula C50H30O and a molecular weight of 646.79 g/mol. Its IUPAC name is 9-[10-(4-naphthalen-2-ylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran.

Molecular Properties

• Compound Name: 9-[10-(4-naphthalen-2-ylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
• PubChem CID: 134487809
• Molecular Formula: C50H30O
• Molecular Weight: 646.79 g/mol
• Exact Mass: 646.23
• IUPAC Name: 9-[10-(4-naphthalen-2-ylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
• SMILES: c1ccc2cc(-c3ccc(-c4c5ccccc5c(-c5ccc6c(c5)oc5ccc7ccccc7c56)c5ccccc45)c4ccccc34)ccc2c1
• InChI: InChI=1S/C50H30O/c1-2-13-33-29-34(22-21-31(33)11-1)36-26-27-44(39-16-6-5-15-38(36)39)49-42-19-9-7-17-40(42)48(41-18-8-10-20-43(41)49)35-23-25-45-47(30-35)51-46-28-24-32-12-3-4-14-37(32)50(45)46/h1-30H
• InChIKey: WXKQAJVNNSJBTM-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 9-[10-(4-naphthalen-2-ylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran?

The IUPAC name of 9-[10-(4-naphthalen-2-ylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran (CID 134487809) is 9-[10-(4-naphthalen-2-ylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran.

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

The canonical SMILES for 9-[10-(4-naphthalen-2-ylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran is c1ccc2cc(-c3ccc(-c4c5ccccc5c(-c5ccc6c(c5)oc5ccc7ccccc7c56)c5ccccc45)c4ccccc34)ccc2c1.

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

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

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

9-[10-(4-naphthalen-2-ylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,1-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 9-[10-(4-naphthalen-2-ylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran is sourced from PubChem (CID 134487809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).