2-methyl-5-[10-[6-[10-(5-methylthiophen-2-yl)anthracen-9-yl]dibenzoselenophen-1-yl]anthracen-9-yl]thiophene

C50H32S2Se — CID 162127231

About 2-methyl-5-[10-[6-[10-(5-methylthiophen-2-yl)anthracen-9-yl]dibenzoselenophen-1-yl]anthracen-9-yl]thiophene

2-methyl-5-[10-[6-[10-(5-methylthiophen-2-yl)anthracen-9-yl]dibenzoselenophen-1-yl]anthracen-9-yl]thiophene (PubChem CID 162127231) has the molecular formula C50H32S2Se and a molecular weight of 775.90 g/mol. Its IUPAC name is 2-methyl-5-[10-[6-[10-(5-methylthiophen-2-yl)anthracen-9-yl]dibenzoselenophen-1-yl]anthracen-9-yl]thiophene.

Molecular Properties

• Compound Name: 2-methyl-5-[10-[6-[10-(5-methylthiophen-2-yl)anthracen-9-yl]dibenzoselenophen-1-yl]anthracen-9-yl]thiophene
• PubChem CID: 162127231
• Molecular Formula: C50H32S2Se
• Molecular Weight: 775.90 g/mol
• Exact Mass: 776.11
• IUPAC Name: 2-methyl-5-[10-[6-[10-(5-methylthiophen-2-yl)anthracen-9-yl]dibenzoselenophen-1-yl]anthracen-9-yl]thiophene
• SMILES: Cc1ccc(-c2c3ccccc3c(-c3cccc4c3[se]c3cccc(-c5c6ccccc6c(-c6ccc(C)s6)c6ccccc56)c34)c3ccccc23)s1
• InChI: InChI=1S/C50H32S2Se/c1-29-25-27-42(51-29)47-35-17-7-3-13-31(35)45(32-14-4-8-18-36(32)47)39-21-12-24-44-49(39)41-23-11-22-40(50(41)53-44)46-33-15-5-9-19-37(33)48(43-28-26-30(2)52-43)38-20-10-6-16-34(38)46/h3-28H,1-2H3
• InChIKey: BELPCIVIXOLXPD-UHFFFAOYSA-N
• XLogP: 15.07
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.90
LogP ≤ 5	15.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-[6-[10-(5-methylthiophen-2-yl)anthracen-9-yl]dibenzoselenophen-1-yl]anthracen-9-yl]thiophene?

The IUPAC name of 2-methyl-5-[10-[6-[10-(5-methylthiophen-2-yl)anthracen-9-yl]dibenzoselenophen-1-yl]anthracen-9-yl]thiophene (CID 162127231) is 2-methyl-5-[10-[6-[10-(5-methylthiophen-2-yl)anthracen-9-yl]dibenzoselenophen-1-yl]anthracen-9-yl]thiophene.

What is the SMILES notation for 2-methyl-5-[10-[6-[10-(5-methylthiophen-2-yl)anthracen-9-yl]dibenzoselenophen-1-yl]anthracen-9-yl]thiophene?

The canonical SMILES for 2-methyl-5-[10-[6-[10-(5-methylthiophen-2-yl)anthracen-9-yl]dibenzoselenophen-1-yl]anthracen-9-yl]thiophene is Cc1ccc(-c2c3ccccc3c(-c3cccc4c3[se]c3cccc(-c5c6ccccc6c(-c6ccc(C)s6)c6ccccc56)c34)c3ccccc23)s1.

What is the InChIKey of 2-methyl-5-[10-[6-[10-(5-methylthiophen-2-yl)anthracen-9-yl]dibenzoselenophen-1-yl]anthracen-9-yl]thiophene?

The InChIKey is BELPCIVIXOLXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32S2Se/c1-29-25-27-42(51-29)47-35-17-7-3-13-31(35)45(32-14-4-8-18-36(32)47)39-21-12-24-44-49(39)41-23-11-22-40(50(41)53-44)46-33-15-5-9-19-37(33)48(43-28-26-30(2)52-43)38-20-10-6-16-34(38)46/h3-28H,1-2H3.

What are the key properties of 2-methyl-5-[10-[6-[10-(5-methylthiophen-2-yl)anthracen-9-yl]dibenzoselenophen-1-yl]anthracen-9-yl]thiophene?

2-methyl-5-[10-[6-[10-(5-methylthiophen-2-yl)anthracen-9-yl]dibenzoselenophen-1-yl]anthracen-9-yl]thiophene has a molecular weight of 775.90 g/mol, XLogP of 15.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-5-[10-[6-[10-(5-methylthiophen-2-yl)anthracen-9-yl]dibenzoselenophen-1-yl]anthracen-9-yl]thiophene is sourced from PubChem (CID 162127231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).