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

C44H28O — CID 170662706

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

7-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-(3-phenylphenyl)anthracen-9-yl]dibenzofuran (PubChem CID 170662706) has the molecular formula C44H28O and a molecular weight of 577.74 g/mol. Its IUPAC name is 7-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-(3-phenylphenyl)anthracen-9-yl]dibenzofuran.

Molecular Properties

• Compound Name: 7-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-(3-phenylphenyl)anthracen-9-yl]dibenzofuran
• PubChem CID: 170662706
• Molecular Formula: C44H28O
• Molecular Weight: 577.74 g/mol
• Exact Mass: 577.25
• IUPAC Name: 7-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-(3-phenylphenyl)anthracen-9-yl]dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)oc2ccc(-c4c5ccccc5c(-c5cccc(-c6ccccc6)c5)c5ccccc45)cc23)c([2H])c1[2H]
• InChI: InChI=1S/C44H28O/c1-3-12-29(13-4-1)31-16-11-17-33(26-31)43-36-18-7-9-20-38(36)44(39-21-10-8-19-37(39)43)34-23-25-41-40(27-34)35-24-22-32(28-42(35)45-41)30-14-5-2-6-15-30/h1-28H/i2D,5D,6D,14D,15D
• InChIKey: HTKXVQVJEBSKJW-HZYQAWBHSA-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	577.74
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 7-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-(3-phenylphenyl)anthracen-9-yl]dibenzofuran?

The IUPAC name of 7-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-(3-phenylphenyl)anthracen-9-yl]dibenzofuran (CID 170662706) is 7-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-(3-phenylphenyl)anthracen-9-yl]dibenzofuran.

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

The canonical SMILES for 7-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-(3-phenylphenyl)anthracen-9-yl]dibenzofuran is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)oc2ccc(-c4c5ccccc5c(-c5cccc(-c6ccccc6)c5)c5ccccc45)cc23)c([2H])c1[2H].

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

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

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

7-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-(3-phenylphenyl)anthracen-9-yl]dibenzofuran has a molecular weight of 577.74 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 7-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-(3-phenylphenyl)anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 170662706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).