2-naphthalen-1-yl-6-(2,3,6-trideuterio-10-phenylanthracen-9-yl)dibenzothiophene

C42H26S — CID 162423723

About 2-naphthalen-1-yl-6-(2,3,6-trideuterio-10-phenylanthracen-9-yl)dibenzothiophene

2-naphthalen-1-yl-6-(2,3,6-trideuterio-10-phenylanthracen-9-yl)dibenzothiophene (PubChem CID 162423723) has the molecular formula C42H26S and a molecular weight of 565.76 g/mol. Its IUPAC name is 2-naphthalen-1-yl-6-(2,3,6-trideuterio-10-phenylanthracen-9-yl)dibenzothiophene.

Molecular Properties

• Compound Name: 2-naphthalen-1-yl-6-(2,3,6-trideuterio-10-phenylanthracen-9-yl)dibenzothiophene
• PubChem CID: 162423723
• Molecular Formula: C42H26S
• Molecular Weight: 565.76 g/mol
• Exact Mass: 565.19
• IUPAC Name: 2-naphthalen-1-yl-6-(2,3,6-trideuterio-10-phenylanthracen-9-yl)dibenzothiophene
• SMILES: [2H]c1ccc2c(-c3cccc4c3sc3ccc(-c5cccc6ccccc56)cc34)c3cc([2H])c([2H])cc3c(-c3ccccc3)c2c1
• InChI: InChI=1S/C42H26S/c1-2-13-28(14-3-1)40-32-17-6-8-19-34(32)41(35-20-9-7-18-33(35)40)37-23-11-22-36-38-26-29(24-25-39(38)43-42(36)37)31-21-10-15-27-12-4-5-16-30(27)31/h1-26H/i6D,7D,8D
• InChIKey: HNCKMKVPHSYEQB-AYBVGXBASA-N
• XLogP: 12.52
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.76
LogP ≤ 5	12.52
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 2-naphthalen-1-yl-6-(2,3,6-trideuterio-10-phenylanthracen-9-yl)dibenzothiophene?

The IUPAC name of 2-naphthalen-1-yl-6-(2,3,6-trideuterio-10-phenylanthracen-9-yl)dibenzothiophene (CID 162423723) is 2-naphthalen-1-yl-6-(2,3,6-trideuterio-10-phenylanthracen-9-yl)dibenzothiophene.

What is the SMILES notation for 2-naphthalen-1-yl-6-(2,3,6-trideuterio-10-phenylanthracen-9-yl)dibenzothiophene?

The canonical SMILES for 2-naphthalen-1-yl-6-(2,3,6-trideuterio-10-phenylanthracen-9-yl)dibenzothiophene is [2H]c1ccc2c(-c3cccc4c3sc3ccc(-c5cccc6ccccc56)cc34)c3cc([2H])c([2H])cc3c(-c3ccccc3)c2c1.

What is the InChIKey of 2-naphthalen-1-yl-6-(2,3,6-trideuterio-10-phenylanthracen-9-yl)dibenzothiophene?

The InChIKey is HNCKMKVPHSYEQB-AYBVGXBASA-N. The full InChI is InChI=1S/C42H26S/c1-2-13-28(14-3-1)40-32-17-6-8-19-34(32)41(35-20-9-7-18-33(35)40)37-23-11-22-36-38-26-29(24-25-39(38)43-42(36)37)31-21-10-15-27-12-4-5-16-30(27)31/h1-26H/i6D,7D,8D.

What are the key properties of 2-naphthalen-1-yl-6-(2,3,6-trideuterio-10-phenylanthracen-9-yl)dibenzothiophene?

2-naphthalen-1-yl-6-(2,3,6-trideuterio-10-phenylanthracen-9-yl)dibenzothiophene has a molecular weight of 565.76 g/mol, XLogP of 12.52, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-naphthalen-1-yl-6-(2,3,6-trideuterio-10-phenylanthracen-9-yl)dibenzothiophene is sourced from PubChem (CID 162423723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).