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

C44H28O — CID 166587625

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

1,2,3,4,6,7,9-heptadeuterio-8-[1,2,3,4,5,6,8-heptadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)-7-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran (PubChem CID 166587625) has the molecular formula C44H28O and a molecular weight of 600.88 g/mol. Its IUPAC name is 1,2,3,4,6,7,9-heptadeuterio-8-[1,2,3,4,5,6,8-heptadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)-7-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran.

Molecular Properties

• Compound Name: 1,2,3,4,6,7,9-heptadeuterio-8-[1,2,3,4,5,6,8-heptadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)-7-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
• PubChem CID: 166587625
• Molecular Formula: C44H28O
• Molecular Weight: 600.88 g/mol
• Exact Mass: 600.39
• IUPAC Name: 1,2,3,4,6,7,9-heptadeuterio-8-[1,2,3,4,5,6,8-heptadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)-7-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c(-c3c([2H])c([2H])c4c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c5c([2H])c([2H])c([2H])c([2H])c5c(-c5c([2H])c([2H])c6oc7c([2H])c([2H])c([2H])c([2H])c7c6c5[2H])c4c3[2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C44H28O/c1-3-12-29(13-4-1)31-16-11-17-32(26-31)33-22-24-38-40(27-33)44(34-23-25-42-39(28-34)35-18-9-10-21-41(35)45-42)37-20-8-7-19-36(37)43(38)30-14-5-2-6-15-30/h1-28H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D
• InChIKey: LCXJAYNHLZKETC-XLKZZZAPSA-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	600.88
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 1,2,3,4,6,7,9-heptadeuterio-8-[1,2,3,4,5,6,8-heptadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)-7-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran?

The IUPAC name of 1,2,3,4,6,7,9-heptadeuterio-8-[1,2,3,4,5,6,8-heptadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)-7-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran (CID 166587625) is 1,2,3,4,6,7,9-heptadeuterio-8-[1,2,3,4,5,6,8-heptadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)-7-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran.

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

The canonical SMILES for 1,2,3,4,6,7,9-heptadeuterio-8-[1,2,3,4,5,6,8-heptadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)-7-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c(-c3c([2H])c([2H])c4c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c5c([2H])c([2H])c([2H])c([2H])c5c(-c5c([2H])c([2H])c6oc7c([2H])c([2H])c([2H])c([2H])c7c6c5[2H])c4c3[2H])c2[2H])c([2H])c1[2H].

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

The InChIKey is LCXJAYNHLZKETC-XLKZZZAPSA-N. The full InChI is InChI=1S/C44H28O/c1-3-12-29(13-4-1)31-16-11-17-32(26-31)33-22-24-38-40(27-33)44(34-23-25-42-39(28-34)35-18-9-10-21-41(35)45-42)37-20-8-7-19-36(37)43(38)30-14-5-2-6-15-30/h1-28H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D.

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

1,2,3,4,6,7,9-heptadeuterio-8-[1,2,3,4,5,6,8-heptadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)-7-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran has a molecular weight of 600.88 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 1,2,3,4,6,7,9-heptadeuterio-8-[1,2,3,4,5,6,8-heptadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)-7-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 166587625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).