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

C44H28O — CID 171420725

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

3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5-tetradeuterio-6-phenylphenyl)anthracen-9-yl]-1-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran (PubChem CID 171420725) has the molecular formula C44H28O and a molecular weight of 589.81 g/mol. Its IUPAC name is 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5-tetradeuterio-6-phenylphenyl)anthracen-9-yl]-1-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran.

Molecular Properties

• Compound Name: 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5-tetradeuterio-6-phenylphenyl)anthracen-9-yl]-1-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
• PubChem CID: 171420725
• Molecular Formula: C44H28O
• Molecular Weight: 589.81 g/mol
• Exact Mass: 589.32
• IUPAC Name: 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5-tetradeuterio-6-phenylphenyl)anthracen-9-yl]-1-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4c([2H])c([2H])c([2H])c([2H])c4-c4ccccc4)c4c([2H])c([2H])c([2H])c([2H])c34)cc3oc4ccccc4c23)c([2H])c1[2H]
• InChI: InChI=1S/C44H28O/c1-3-15-29(16-4-1)32-19-7-8-20-33(32)43-36-23-11-9-21-34(36)42(35-22-10-12-24-37(35)43)31-27-39(30-17-5-2-6-18-30)44-38-25-13-14-26-40(38)45-41(44)28-31/h1-28H/i2D,5D,6D,7D,8D,9D,10D,11D,12D,17D,18D,19D,20D,21D,22D,23D,24D
• InChIKey: OHHGYGGHCZEPCA-WUJLFDBQSA-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	589.81
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 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5-tetradeuterio-6-phenylphenyl)anthracen-9-yl]-1-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran?

The IUPAC name of 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5-tetradeuterio-6-phenylphenyl)anthracen-9-yl]-1-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran (CID 171420725) is 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5-tetradeuterio-6-phenylphenyl)anthracen-9-yl]-1-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran.

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

The canonical SMILES for 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5-tetradeuterio-6-phenylphenyl)anthracen-9-yl]-1-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran is [2H]c1c([2H])c([2H])c(-c2cc(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4c([2H])c([2H])c([2H])c([2H])c4-c4ccccc4)c4c([2H])c([2H])c([2H])c([2H])c34)cc3oc4ccccc4c23)c([2H])c1[2H].

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

The InChIKey is OHHGYGGHCZEPCA-WUJLFDBQSA-N. The full InChI is InChI=1S/C44H28O/c1-3-15-29(16-4-1)32-19-7-8-20-33(32)43-36-23-11-9-21-34(36)42(35-22-10-12-24-37(35)43)31-27-39(30-17-5-2-6-18-30)44-38-25-13-14-26-40(38)45-41(44)28-31/h1-28H/i2D,5D,6D,7D,8D,9D,10D,11D,12D,17D,18D,19D,20D,21D,22D,23D,24D.

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

3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5-tetradeuterio-6-phenylphenyl)anthracen-9-yl]-1-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran has a molecular weight of 589.81 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 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5-tetradeuterio-6-phenylphenyl)anthracen-9-yl]-1-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran is sourced from PubChem (CID 171420725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).