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

C54H32O2 — CID 140831499

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

2-dibenzofuran-4-yl-1-[5-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]dibenzofuran (PubChem CID 140831499) has the molecular formula C54H32O2 and a molecular weight of 717.88 g/mol. Its IUPAC name is 2-dibenzofuran-4-yl-1-[5-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]dibenzofuran.

Molecular Properties

• Compound Name: 2-dibenzofuran-4-yl-1-[5-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]dibenzofuran
• PubChem CID: 140831499
• Molecular Formula: C54H32O2
• Molecular Weight: 717.88 g/mol
• Exact Mass: 717.27
• IUPAC Name: 2-dibenzofuran-4-yl-1-[5-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3cccc4c(-c5c(-c6cccc7c6oc6ccccc67)ccc6oc7ccccc7c56)cccc34)c3ccccc23)c([2H])c1[2H]
• InChI: InChI=1S/C54H32O2/c1-2-15-33(16-3-1)50-39-18-4-6-20-41(39)51(42-21-7-5-19-40(42)50)37-25-12-24-35-34(37)23-13-26-38(35)52-43(31-32-49-53(52)46-22-9-11-30-48(46)55-49)45-28-14-27-44-36-17-8-10-29-47(36)56-54(44)45/h1-32H/i1D,2D,3D,15D,16D
• InChIKey: GBCYWVQEGNMPCI-NVQYRDKCSA-N
• XLogP: 15.61
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.88
LogP ≤ 5	15.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-dibenzofuran-4-yl-1-[5-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]dibenzofuran (CID 140831499) is 2-dibenzofuran-4-yl-1-[5-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]dibenzofuran.

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

The canonical SMILES for 2-dibenzofuran-4-yl-1-[5-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]dibenzofuran is [2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3cccc4c(-c5c(-c6cccc7c6oc6ccccc67)ccc6oc7ccccc7c56)cccc34)c3ccccc23)c([2H])c1[2H].

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

The InChIKey is GBCYWVQEGNMPCI-NVQYRDKCSA-N. The full InChI is InChI=1S/C54H32O2/c1-2-15-33(16-3-1)50-39-18-4-6-20-41(39)51(42-21-7-5-19-40(42)50)37-25-12-24-35-34(37)23-13-26-38(35)52-43(31-32-49-53(52)46-22-9-11-30-48(46)55-49)45-28-14-27-44-36-17-8-10-29-47(36)56-54(44)45/h1-32H/i1D,2D,3D,15D,16D.

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

2-dibenzofuran-4-yl-1-[5-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]dibenzofuran has a molecular weight of 717.88 g/mol, XLogP of 15.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzofuran-4-yl-1-[5-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]dibenzofuran is sourced from PubChem (CID 140831499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).