2-methyl-5-[10-[7-(10-phenylanthracen-9-yl)dibenzoselenophen-2-yl]anthracen-9-yl]furan

C51H32OSe — CID 159161973

About 2-methyl-5-[10-[7-(10-phenylanthracen-9-yl)dibenzoselenophen-2-yl]anthracen-9-yl]furan

2-methyl-5-[10-[7-(10-phenylanthracen-9-yl)dibenzoselenophen-2-yl]anthracen-9-yl]furan (PubChem CID 159161973) has the molecular formula C51H32OSe and a molecular weight of 739.78 g/mol. Its IUPAC name is 2-methyl-5-[10-[7-(10-phenylanthracen-9-yl)dibenzoselenophen-2-yl]anthracen-9-yl]furan.

Molecular Properties

• Compound Name: 2-methyl-5-[10-[7-(10-phenylanthracen-9-yl)dibenzoselenophen-2-yl]anthracen-9-yl]furan
• PubChem CID: 159161973
• Molecular Formula: C51H32OSe
• Molecular Weight: 739.78 g/mol
• Exact Mass: 740.16
• IUPAC Name: 2-methyl-5-[10-[7-(10-phenylanthracen-9-yl)dibenzoselenophen-2-yl]anthracen-9-yl]furan
• SMILES: Cc1ccc(-c2c3ccccc3c(-c3ccc4[se]c5cc(-c6c7ccccc7c(-c7ccccc7)c7ccccc67)ccc5c4c3)c3ccccc23)o1
• InChI: InChI=1S/C51H32OSe/c1-31-23-27-45(52-31)51-42-21-11-9-19-40(42)49(41-20-10-12-22-43(41)51)33-25-28-46-44(29-33)35-26-24-34(30-47(35)53-46)50-38-17-7-5-15-36(38)48(32-13-3-2-4-14-32)37-16-6-8-18-39(37)50/h2-30H,1H3
• InChIKey: XEEXJQVQXKTJKV-UHFFFAOYSA-N
• XLogP: 14.23
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.78
LogP ≤ 5	14.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[10-[7-(10-phenylanthracen-9-yl)dibenzoselenophen-2-yl]anthracen-9-yl]furan?

The IUPAC name of 2-methyl-5-[10-[7-(10-phenylanthracen-9-yl)dibenzoselenophen-2-yl]anthracen-9-yl]furan (CID 159161973) is 2-methyl-5-[10-[7-(10-phenylanthracen-9-yl)dibenzoselenophen-2-yl]anthracen-9-yl]furan.

What is the SMILES notation for 2-methyl-5-[10-[7-(10-phenylanthracen-9-yl)dibenzoselenophen-2-yl]anthracen-9-yl]furan?

The canonical SMILES for 2-methyl-5-[10-[7-(10-phenylanthracen-9-yl)dibenzoselenophen-2-yl]anthracen-9-yl]furan is Cc1ccc(-c2c3ccccc3c(-c3ccc4[se]c5cc(-c6c7ccccc7c(-c7ccccc7)c7ccccc67)ccc5c4c3)c3ccccc23)o1.

What is the InChIKey of 2-methyl-5-[10-[7-(10-phenylanthracen-9-yl)dibenzoselenophen-2-yl]anthracen-9-yl]furan?

The InChIKey is XEEXJQVQXKTJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32OSe/c1-31-23-27-45(52-31)51-42-21-11-9-19-40(42)49(41-20-10-12-22-43(41)51)33-25-28-46-44(29-33)35-26-24-34(30-47(35)53-46)50-38-17-7-5-15-36(38)48(32-13-3-2-4-14-32)37-16-6-8-18-39(37)50/h2-30H,1H3.

What are the key properties of 2-methyl-5-[10-[7-(10-phenylanthracen-9-yl)dibenzoselenophen-2-yl]anthracen-9-yl]furan?

2-methyl-5-[10-[7-(10-phenylanthracen-9-yl)dibenzoselenophen-2-yl]anthracen-9-yl]furan has a molecular weight of 739.78 g/mol, XLogP of 14.23, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-5-[10-[7-(10-phenylanthracen-9-yl)dibenzoselenophen-2-yl]anthracen-9-yl]furan is sourced from PubChem (CID 159161973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).