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

C46H30O — CID 171720852

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

3-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-2-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-benzofuran (PubChem CID 171720852) has the molecular formula C46H30O and a molecular weight of 616.85 g/mol. Its IUPAC name is 3-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-2-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-benzofuran.

Molecular Properties

• Compound Name: 3-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-2-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-benzofuran
• PubChem CID: 171720852
• Molecular Formula: C46H30O
• Molecular Weight: 616.85 g/mol
• Exact Mass: 616.34
• IUPAC Name: 3-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-2-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-benzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3oc4ccccc4c3-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4cccc(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c4)c4c([2H])c([2H])c([2H])c([2H])c34)c2)c([2H])c1[2H]
• InChI: InChI=1S/C46H30O/c1-3-15-31(16-4-1)33-19-13-21-35(29-33)43-37-23-7-9-25-39(37)44(40-26-10-8-24-38(40)43)45-41-27-11-12-28-42(41)47-46(45)36-22-14-20-34(30-36)32-17-5-2-6-18-32/h1-30H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,15D,16D,17D,18D,23D,24D,25D,26D
• InChIKey: GYZMWAOLCTXGTK-SBASYHDUSA-N
• XLogP: 13.07
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.85
LogP ≤ 5	13.07
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 3-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-2-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-benzofuran?

The IUPAC name of 3-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-2-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-benzofuran (CID 171720852) is 3-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-2-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-benzofuran.

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

The canonical SMILES for 3-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-2-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-benzofuran is [2H]c1c([2H])c([2H])c(-c2cccc(-c3oc4ccccc4c3-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4cccc(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c4)c4c([2H])c([2H])c([2H])c([2H])c34)c2)c([2H])c1[2H].

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

The InChIKey is GYZMWAOLCTXGTK-SBASYHDUSA-N. The full InChI is InChI=1S/C46H30O/c1-3-15-31(16-4-1)33-19-13-21-35(29-33)43-37-23-7-9-25-39(37)44(40-26-10-8-24-38(40)43)45-41-27-11-12-28-42(41)47-46(45)36-22-14-20-34(30-36)32-17-5-2-6-18-32/h1-30H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,15D,16D,17D,18D,23D,24D,25D,26D.

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

3-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-2-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-benzofuran has a molecular weight of 616.85 g/mol, XLogP of 13.07, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-2-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-benzofuran is sourced from PubChem (CID 171720852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).