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

C44H28O — CID 171420935

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

4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran (PubChem CID 171420935) has the molecular formula C44H28O and a molecular weight of 590.82 g/mol. Its IUPAC name is 4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran.

Molecular Properties

• Compound Name: 4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
• PubChem CID: 171420935
• Molecular Formula: C44H28O
• Molecular Weight: 590.82 g/mol
• Exact Mass: 590.33
• IUPAC Name: 4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccccc2-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cccc4c3oc3c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])cccc34)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
• InChI: InChI=1S/C44H28O/c1-3-15-29(16-4-1)31-19-7-8-20-33(31)41-34-21-9-11-23-36(34)42(37-24-12-10-22-35(37)41)40-28-14-27-39-38-26-13-25-32(43(38)45-44(39)40)30-17-5-2-6-18-30/h1-28H/i1D,2D,3D,4D,5D,6D,9D,10D,11D,12D,15D,16D,17D,18D,21D,22D,23D,24D
• InChIKey: YTKCSOWWVICNSR-SHFLWBSFSA-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	590.82
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 4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran?

The IUPAC name of 4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran (CID 171420935) is 4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran.

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

The canonical SMILES for 4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran is [2H]c1c([2H])c([2H])c(-c2ccccc2-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cccc4c3oc3c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])cccc34)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H].

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

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

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

4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran has a molecular weight of 590.82 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 4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran is sourced from PubChem (CID 171420935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).