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

C34H20O2 — CID 176744803

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

1-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-[1]benzofuro[5,6-b][1]benzofuran (PubChem CID 176744803) has the molecular formula C34H20O2 and a molecular weight of 473.61 g/mol. Its IUPAC name is 1-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-[1]benzofuro[5,6-b][1]benzofuran.

Molecular Properties

• Compound Name: 1-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-[1]benzofuro[5,6-b][1]benzofuran
• PubChem CID: 176744803
• Molecular Formula: C34H20O2
• Molecular Weight: 473.61 g/mol
• Exact Mass: 473.23
• IUPAC Name: 1-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-[1]benzofuro[5,6-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3coc4cc5c(cc34)oc3ccccc35)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
• InChI: InChI=1S/C34H20O2/c1-2-10-21(11-3-1)33-23-13-4-6-15-25(23)34(26-16-7-5-14-24(26)33)29-20-35-31-18-27-22-12-8-9-17-30(22)36-32(27)19-28(29)31/h1-20H/i1D,2D,3D,4D,5D,6D,7D,10D,11D,13D,14D,15D,16D
• InChIKey: HYNJLPPVCLHMGW-NZSKTWMFSA-N
• XLogP: 9.97
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.61
LogP ≤ 5	9.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-[1]benzofuro[5,6-b][1]benzofuran (CID 176744803) is 1-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-[1]benzofuro[5,6-b][1]benzofuran.

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

The canonical SMILES for 1-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-[1]benzofuro[5,6-b][1]benzofuran is [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3coc4cc5c(cc34)oc3ccccc35)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H].

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

The InChIKey is HYNJLPPVCLHMGW-NZSKTWMFSA-N. The full InChI is InChI=1S/C34H20O2/c1-2-10-21(11-3-1)33-23-13-4-6-15-25(23)34(26-16-7-5-14-24(26)33)29-20-35-31-18-27-22-12-8-9-17-30(22)36-32(27)19-28(29)31/h1-20H/i1D,2D,3D,4D,5D,6D,7D,10D,11D,13D,14D,15D,16D.

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

1-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-[1]benzofuro[5,6-b][1]benzofuran has a molecular weight of 473.61 g/mol, XLogP of 9.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-[1]benzofuro[5,6-b][1]benzofuran is sourced from PubChem (CID 176744803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).