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

C42H26O — CID 164737887

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

2-[5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]dibenzofuran (PubChem CID 164737887) has the molecular formula C42H26O and a molecular weight of 559.75 g/mol. Its IUPAC name is 2-[5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]dibenzofuran.

Molecular Properties

• Compound Name: 2-[5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]dibenzofuran
• PubChem CID: 164737887
• Molecular Formula: C42H26O
• Molecular Weight: 559.75 g/mol
• Exact Mass: 559.28
• IUPAC Name: 2-[5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cccc4c(-c5ccc6oc7ccccc7c6c5)cccc34)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
• InChI: InChI=1S/C42H26O/c1-2-12-27(13-3-1)41-34-15-4-6-17-36(34)42(37-18-7-5-16-35(37)41)33-22-11-20-30-29(19-10-21-31(30)33)28-24-25-40-38(26-28)32-14-8-9-23-39(32)43-40/h1-26H/i1D,2D,3D,4D,5D,6D,7D,12D,13D,15D,16D,17D,18D
• InChIKey: MKYDZGLGHXPXKJ-ZUTJMVLASA-N
• XLogP: 12.05
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.75
LogP ≤ 5	12.05
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-[5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]dibenzofuran?

The IUPAC name of 2-[5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]dibenzofuran (CID 164737887) is 2-[5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]dibenzofuran.

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

The canonical SMILES for 2-[5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]dibenzofuran is [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cccc4c(-c5ccc6oc7ccccc7c6c5)cccc34)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H].

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

The InChIKey is MKYDZGLGHXPXKJ-ZUTJMVLASA-N. The full InChI is InChI=1S/C42H26O/c1-2-12-27(13-3-1)41-34-15-4-6-17-36(34)42(37-18-7-5-16-35(37)41)33-22-11-20-30-29(19-10-21-31(30)33)28-24-25-40-38(26-28)32-14-8-9-23-39(32)43-40/h1-26H/i1D,2D,3D,4D,5D,6D,7D,12D,13D,15D,16D,17D,18D.

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

2-[5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]dibenzofuran has a molecular weight of 559.75 g/mol, XLogP of 12.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]dibenzofuran is sourced from PubChem (CID 164737887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).