1-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(4-deuteriophenyl)phenyl]anthracen-9-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran

C44H28O — CID 171420638

About 1-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(4-deuteriophenyl)phenyl]anthracen-9-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran

1-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(4-deuteriophenyl)phenyl]anthracen-9-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran (PubChem CID 171420638) has the molecular formula C44H28O and a molecular weight of 586.79 g/mol. Its IUPAC name is 1-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(4-deuteriophenyl)phenyl]anthracen-9-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran.

Molecular Properties

• Compound Name: 1-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(4-deuteriophenyl)phenyl]anthracen-9-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
• PubChem CID: 171420638
• Molecular Formula: C44H28O
• Molecular Weight: 586.79 g/mol
• Exact Mass: 586.30
• IUPAC Name: 1-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(4-deuteriophenyl)phenyl]anthracen-9-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
• SMILES: [2H]c1ccc(-c2ccc(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4ccc(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c5oc6ccccc6c45)c4c([2H])c([2H])c([2H])c([2H])c34)cc2)cc1
• InChI: InChI=1S/C44H28O/c1-3-13-29(14-4-1)30-23-25-32(26-24-30)41-34-17-7-9-19-36(34)42(37-20-10-8-18-35(37)41)39-28-27-33(31-15-5-2-6-16-31)44-43(39)38-21-11-12-22-40(38)45-44/h1-28H/i1D,2D,5D,6D,7D,8D,9D,10D,15D,16D,17D,18D,19D,20D
• InChIKey: AOYWLUJAIISJNF-LXVVLMFJSA-N
• XLogP: 12.56
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.79
LogP ≤ 5	12.56
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 1-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(4-deuteriophenyl)phenyl]anthracen-9-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran?

The IUPAC name of 1-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(4-deuteriophenyl)phenyl]anthracen-9-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran (CID 171420638) is 1-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(4-deuteriophenyl)phenyl]anthracen-9-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran.

What is the SMILES notation for 1-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(4-deuteriophenyl)phenyl]anthracen-9-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran?

The canonical SMILES for 1-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(4-deuteriophenyl)phenyl]anthracen-9-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran is [2H]c1ccc(-c2ccc(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4ccc(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c5oc6ccccc6c45)c4c([2H])c([2H])c([2H])c([2H])c34)cc2)cc1.

What is the InChIKey of 1-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(4-deuteriophenyl)phenyl]anthracen-9-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran?

The InChIKey is AOYWLUJAIISJNF-LXVVLMFJSA-N. The full InChI is InChI=1S/C44H28O/c1-3-13-29(14-4-1)30-23-25-32(26-24-30)41-34-17-7-9-19-36(34)42(37-20-10-8-18-35(37)41)39-28-27-33(31-15-5-2-6-16-31)44-43(39)38-21-11-12-22-40(38)45-44/h1-28H/i1D,2D,5D,6D,7D,8D,9D,10D,15D,16D,17D,18D,19D,20D.

What are the key properties of 1-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(4-deuteriophenyl)phenyl]anthracen-9-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran?

1-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(4-deuteriophenyl)phenyl]anthracen-9-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran has a molecular weight of 586.79 g/mol, XLogP of 12.56, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(4-deuteriophenyl)phenyl]anthracen-9-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran is sourced from PubChem (CID 171420638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).