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

C44H28O — CID 165169810

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

1-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-(3-phenylphenyl)dibenzofuran (PubChem CID 165169810) has the molecular formula C44H28O and a molecular weight of 585.79 g/mol. Its IUPAC name is 1-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-(3-phenylphenyl)dibenzofuran.

Molecular Properties

• Compound Name: 1-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-(3-phenylphenyl)dibenzofuran
• PubChem CID: 165169810
• Molecular Formula: C44H28O
• Molecular Weight: 585.79 g/mol
• Exact Mass: 585.30
• IUPAC Name: 1-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-(3-phenylphenyl)dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cccc4oc5c(-c6cccc(-c7ccccc7)c6)cccc5c34)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
• InChI: InChI=1S/C44H28O/c1-3-14-29(15-4-1)31-18-11-19-32(28-31)33-24-12-26-39-43-38(25-13-27-40(43)45-44(33)39)42-36-22-9-7-20-34(36)41(30-16-5-2-6-17-30)35-21-8-10-23-37(35)42/h1-28H/i2D,5D,6D,7D,8D,9D,10D,16D,17D,20D,21D,22D,23D
• InChIKey: PMVSJPBKWUNEKK-MYWSLFLQSA-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	585.79
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-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-(3-phenylphenyl)dibenzofuran?

The IUPAC name of 1-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-(3-phenylphenyl)dibenzofuran (CID 165169810) is 1-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-(3-phenylphenyl)dibenzofuran.

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

The canonical SMILES for 1-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-(3-phenylphenyl)dibenzofuran is [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cccc4oc5c(-c6cccc(-c7ccccc7)c6)cccc5c34)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H].

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

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

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

1-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-(3-phenylphenyl)dibenzofuran has a molecular weight of 585.79 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-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-(3-phenylphenyl)dibenzofuran is sourced from PubChem (CID 165169810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).