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

C50H32O — CID 170663727

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

8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-[2-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]anthracen-9-yl]dibenzofuran (PubChem CID 170663727) has the molecular formula C50H32O and a molecular weight of 657.86 g/mol. Its IUPAC name is 8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-[2-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]anthracen-9-yl]dibenzofuran.

Molecular Properties

• Compound Name: 8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-[2-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]anthracen-9-yl]dibenzofuran
• PubChem CID: 170663727
• Molecular Formula: C50H32O
• Molecular Weight: 657.86 g/mol
• Exact Mass: 657.30
• IUPAC Name: 8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-[2-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]anthracen-9-yl]dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3oc4cccc(-c5c6ccccc6c(-c6ccccc6-c6c([2H])c([2H])c(-c7ccccc7)c([2H])c6[2H])c6ccccc56)c4c3c2)c([2H])c1[2H]
• InChI: InChI=1S/C50H32O/c1-3-14-33(15-4-1)35-26-28-36(29-27-35)38-18-7-8-19-39(38)48-40-20-9-11-22-42(40)49(43-23-12-10-21-41(43)48)44-24-13-25-47-50(44)45-32-37(30-31-46(45)51-47)34-16-5-2-6-17-34/h1-32H/i2D,5D,6D,16D,17D,26D,27D,28D,29D
• InChIKey: WAUWBXSTNDUPRI-GMRRQJKWSA-N
• XLogP: 14.23
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.86
LogP ≤ 5	14.23
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 8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-[2-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]anthracen-9-yl]dibenzofuran?

The IUPAC name of 8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-[2-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]anthracen-9-yl]dibenzofuran (CID 170663727) is 8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-[2-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]anthracen-9-yl]dibenzofuran.

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

The canonical SMILES for 8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-[2-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]anthracen-9-yl]dibenzofuran is [2H]c1c([2H])c([2H])c(-c2ccc3oc4cccc(-c5c6ccccc6c(-c6ccccc6-c6c([2H])c([2H])c(-c7ccccc7)c([2H])c6[2H])c6ccccc56)c4c3c2)c([2H])c1[2H].

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

The InChIKey is WAUWBXSTNDUPRI-GMRRQJKWSA-N. The full InChI is InChI=1S/C50H32O/c1-3-14-33(15-4-1)35-26-28-36(29-27-35)38-18-7-8-19-39(38)48-40-20-9-11-22-42(40)49(43-23-12-10-21-41(43)48)44-24-13-25-47-50(44)45-32-37(30-31-46(45)51-47)34-16-5-2-6-17-34/h1-32H/i2D,5D,6D,16D,17D,26D,27D,28D,29D.

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

8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-[2-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]anthracen-9-yl]dibenzofuran has a molecular weight of 657.86 g/mol, XLogP of 14.23, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-[2-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 170663727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).