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

C46H28O2 — CID 164787586

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

4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-[3-(2,3,4,5,6-pentadeuteriophenyl)-1-benzofuran-2-yl]dibenzofuran (PubChem CID 164787586) has the molecular formula C46H28O2 and a molecular weight of 622.79 g/mol. Its IUPAC name is 4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-[3-(2,3,4,5,6-pentadeuteriophenyl)-1-benzofuran-2-yl]dibenzofuran.

Molecular Properties

• Compound Name: 4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-[3-(2,3,4,5,6-pentadeuteriophenyl)-1-benzofuran-2-yl]dibenzofuran
• PubChem CID: 164787586
• Molecular Formula: C46H28O2
• Molecular Weight: 622.79 g/mol
• Exact Mass: 622.27
• IUPAC Name: 4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-[3-(2,3,4,5,6-pentadeuteriophenyl)-1-benzofuran-2-yl]dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2c(-c3cccc4c3oc3c(-c5c6ccccc6c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c6ccccc56)cccc34)oc3ccccc23)c([2H])c1[2H]
• InChI: InChI=1S/C46H28O2/c1-3-15-29(16-4-1)41-31-19-7-9-21-33(31)43(34-22-10-8-20-32(34)41)38-26-13-24-35-36-25-14-27-39(45(36)48-44(35)38)46-42(30-17-5-2-6-18-30)37-23-11-12-28-40(37)47-46/h1-28H/i1D,2D,3D,4D,5D,6D,15D,16D,17D,18D
• InChIKey: UBHYWMPUSKWMFM-IAYLIHTGSA-N
• XLogP: 13.31
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.79
LogP ≤ 5	13.31
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 4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-[3-(2,3,4,5,6-pentadeuteriophenyl)-1-benzofuran-2-yl]dibenzofuran?

The IUPAC name of 4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-[3-(2,3,4,5,6-pentadeuteriophenyl)-1-benzofuran-2-yl]dibenzofuran (CID 164787586) is 4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-[3-(2,3,4,5,6-pentadeuteriophenyl)-1-benzofuran-2-yl]dibenzofuran.

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

The canonical SMILES for 4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-[3-(2,3,4,5,6-pentadeuteriophenyl)-1-benzofuran-2-yl]dibenzofuran is [2H]c1c([2H])c([2H])c(-c2c(-c3cccc4c3oc3c(-c5c6ccccc6c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c6ccccc56)cccc34)oc3ccccc23)c([2H])c1[2H].

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

The InChIKey is UBHYWMPUSKWMFM-IAYLIHTGSA-N. The full InChI is InChI=1S/C46H28O2/c1-3-15-29(16-4-1)41-31-19-7-9-21-33(31)43(34-22-10-8-20-32(34)41)38-26-13-24-35-36-25-14-27-39(45(36)48-44(35)38)46-42(30-17-5-2-6-18-30)37-23-11-12-28-40(37)47-46/h1-28H/i1D,2D,3D,4D,5D,6D,15D,16D,17D,18D.

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

4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-[3-(2,3,4,5,6-pentadeuteriophenyl)-1-benzofuran-2-yl]dibenzofuran has a molecular weight of 622.79 g/mol, XLogP of 13.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-[3-(2,3,4,5,6-pentadeuteriophenyl)-1-benzofuran-2-yl]dibenzofuran is sourced from PubChem (CID 164787586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).