2-methyl-5-[10-[8-(10-phenylanthracen-9-yl)dibenzoselenophen-4-yl]anthracen-9-yl]furan

C51H32OSe — CID 161168081

About 2-methyl-5-[10-[8-(10-phenylanthracen-9-yl)dibenzoselenophen-4-yl]anthracen-9-yl]furan

2-methyl-5-[10-[8-(10-phenylanthracen-9-yl)dibenzoselenophen-4-yl]anthracen-9-yl]furan (PubChem CID 161168081) has the molecular formula C51H32OSe and a molecular weight of 739.78 g/mol. Its IUPAC name is 2-methyl-5-[10-[8-(10-phenylanthracen-9-yl)dibenzoselenophen-4-yl]anthracen-9-yl]furan.

Molecular Properties

• Compound Name: 2-methyl-5-[10-[8-(10-phenylanthracen-9-yl)dibenzoselenophen-4-yl]anthracen-9-yl]furan
• PubChem CID: 161168081
• Molecular Formula: C51H32OSe
• Molecular Weight: 739.78 g/mol
• Exact Mass: 740.16
• IUPAC Name: 2-methyl-5-[10-[8-(10-phenylanthracen-9-yl)dibenzoselenophen-4-yl]anthracen-9-yl]furan
• SMILES: Cc1ccc(-c2c3ccccc3c(-c3cccc4c3[se]c3ccc(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)cc34)c3ccccc23)o1
• InChI: InChI=1S/C51H32OSe/c1-31-26-28-45(52-31)50-40-22-11-9-20-38(40)49(39-21-10-12-23-41(39)50)43-25-13-24-42-44-30-33(27-29-46(44)53-51(42)43)48-36-18-7-5-16-34(36)47(32-14-3-2-4-15-32)35-17-6-8-19-37(35)48/h2-30H,1H3
• InChIKey: NNPLKBFOPVTMKD-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-[8-(10-phenylanthracen-9-yl)dibenzoselenophen-4-yl]anthracen-9-yl]furan?

The IUPAC name of 2-methyl-5-[10-[8-(10-phenylanthracen-9-yl)dibenzoselenophen-4-yl]anthracen-9-yl]furan (CID 161168081) is 2-methyl-5-[10-[8-(10-phenylanthracen-9-yl)dibenzoselenophen-4-yl]anthracen-9-yl]furan.

What is the SMILES notation for 2-methyl-5-[10-[8-(10-phenylanthracen-9-yl)dibenzoselenophen-4-yl]anthracen-9-yl]furan?

The canonical SMILES for 2-methyl-5-[10-[8-(10-phenylanthracen-9-yl)dibenzoselenophen-4-yl]anthracen-9-yl]furan is Cc1ccc(-c2c3ccccc3c(-c3cccc4c3[se]c3ccc(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)cc34)c3ccccc23)o1.

What is the InChIKey of 2-methyl-5-[10-[8-(10-phenylanthracen-9-yl)dibenzoselenophen-4-yl]anthracen-9-yl]furan?

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

What are the key properties of 2-methyl-5-[10-[8-(10-phenylanthracen-9-yl)dibenzoselenophen-4-yl]anthracen-9-yl]furan?

2-methyl-5-[10-[8-(10-phenylanthracen-9-yl)dibenzoselenophen-4-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-[8-(10-phenylanthracen-9-yl)dibenzoselenophen-4-yl]anthracen-9-yl]furan is sourced from PubChem (CID 161168081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).