3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzothiophene

C42H26S — CID 153436615

About 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzothiophene

3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzothiophene (PubChem CID 153436615) has the molecular formula C42H26S and a molecular weight of 570.79 g/mol. Its IUPAC name is 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzothiophene.

Molecular Properties

• Compound Name: 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzothiophene
• PubChem CID: 153436615
• Molecular Formula: C42H26S
• Molecular Weight: 570.79 g/mol
• Exact Mass: 570.23
• IUPAC Name: 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzothiophene
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3ccc4c(c3)sc3ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4cccc5ccccc45)cc3)c2c1[2H]
• InChI: InChI=1S/C42H26S/c1-2-12-31-27(10-1)11-9-18-32(31)28-20-22-29(23-21-28)41-35-14-3-5-16-37(35)42(38-17-6-4-15-36(38)41)30-24-25-34-33-13-7-8-19-39(33)43-40(34)26-30/h1-26H/i3D,4D,5D,6D,14D,15D,16D,17D
• InChIKey: JBWGQRYMQGLNQK-CVIWLNIUSA-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	570.79
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 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzothiophene?

The IUPAC name of 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzothiophene (CID 153436615) is 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzothiophene.

What is the SMILES notation for 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzothiophene?

The canonical SMILES for 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzothiophene is [2H]c1c([2H])c([2H])c2c(-c3ccc4c(c3)sc3ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4cccc5ccccc45)cc3)c2c1[2H].

What is the InChIKey of 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzothiophene?

The InChIKey is JBWGQRYMQGLNQK-CVIWLNIUSA-N. The full InChI is InChI=1S/C42H26S/c1-2-12-31-27(10-1)11-9-18-32(31)28-20-22-29(23-21-28)41-35-14-3-5-16-37(35)42(38-17-6-4-15-36(38)41)30-24-25-34-33-13-7-8-19-39(33)43-40(34)26-30/h1-26H/i3D,4D,5D,6D,14D,15D,16D,17D.

What are the key properties of 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzothiophene?

3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzothiophene has a molecular weight of 570.79 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 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzothiophene is sourced from PubChem (CID 153436615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).