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

C44H28O — CID 170661961

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

1,2,4,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-9-[10-(2,3,4,5-tetradeuterio-6-phenylphenyl)anthracen-9-yl]dibenzofuran (PubChem CID 170661961) has the molecular formula C44H28O and a molecular weight of 587.80 g/mol. Its IUPAC name is 1,2,4,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-9-[10-(2,3,4,5-tetradeuterio-6-phenylphenyl)anthracen-9-yl]dibenzofuran.

Molecular Properties

• Compound Name: 1,2,4,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-9-[10-(2,3,4,5-tetradeuterio-6-phenylphenyl)anthracen-9-yl]dibenzofuran
• PubChem CID: 170661961
• Molecular Formula: C44H28O
• Molecular Weight: 587.80 g/mol
• Exact Mass: 587.31
• IUPAC Name: 1,2,4,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-9-[10-(2,3,4,5-tetradeuterio-6-phenylphenyl)anthracen-9-yl]dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c(oc4c([2H])c([2H])c([2H])c(-c5c6ccccc6c(-c6c([2H])c([2H])c([2H])c([2H])c6-c6ccccc6)c6ccccc56)c43)c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C44H28O/c1-3-14-29(15-4-1)31-26-27-38-41(28-31)45-40-25-13-24-39(44(38)40)43-36-22-11-9-20-34(36)42(35-21-10-12-23-37(35)43)33-19-8-7-18-32(33)30-16-5-2-6-17-30/h1-28H/i1D,3D,4D,7D,8D,13D,14D,15D,18D,19D,24D,25D,26D,27D,28D
• InChIKey: KWJJGHOTCNSKJG-LYWWUUNESA-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	587.80
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 1,2,4,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-9-[10-(2,3,4,5-tetradeuterio-6-phenylphenyl)anthracen-9-yl]dibenzofuran?

The IUPAC name of 1,2,4,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-9-[10-(2,3,4,5-tetradeuterio-6-phenylphenyl)anthracen-9-yl]dibenzofuran (CID 170661961) is 1,2,4,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-9-[10-(2,3,4,5-tetradeuterio-6-phenylphenyl)anthracen-9-yl]dibenzofuran.

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

The canonical SMILES for 1,2,4,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-9-[10-(2,3,4,5-tetradeuterio-6-phenylphenyl)anthracen-9-yl]dibenzofuran is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c(oc4c([2H])c([2H])c([2H])c(-c5c6ccccc6c(-c6c([2H])c([2H])c([2H])c([2H])c6-c6ccccc6)c6ccccc56)c43)c2[2H])c([2H])c1[2H].

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

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

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

1,2,4,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-9-[10-(2,3,4,5-tetradeuterio-6-phenylphenyl)anthracen-9-yl]dibenzofuran has a molecular weight of 587.80 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 1,2,4,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-9-[10-(2,3,4,5-tetradeuterio-6-phenylphenyl)anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 170661961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).