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

C34H20O2 — CID 176743216

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

1,2,4,5,6,7,8-heptadeuterio-9-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-[1]benzofuro[4,5-b][1]benzofuran (PubChem CID 176743216) has the molecular formula C34H20O2 and a molecular weight of 480.65 g/mol. Its IUPAC name is 1,2,4,5,6,7,8-heptadeuterio-9-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-[1]benzofuro[4,5-b][1]benzofuran.

Molecular Properties

• Compound Name: 1,2,4,5,6,7,8-heptadeuterio-9-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-[1]benzofuro[4,5-b][1]benzofuran
• PubChem CID: 176743216
• Molecular Formula: C34H20O2
• Molecular Weight: 480.65 g/mol
• Exact Mass: 480.27
• IUPAC Name: 1,2,4,5,6,7,8-heptadeuterio-9-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-[1]benzofuro[4,5-b][1]benzofuran
• SMILES: [2H]c1oc2c([2H])c([2H])c3c(oc4c(-c5c6c([2H])c([2H])c([2H])c([2H])c6c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c6c([2H])c([2H])c([2H])c([2H])c56)c([2H])c([2H])c([2H])c43)c2c1[2H]
• InChI: InChI=1S/C34H20O2/c1-2-9-21(10-3-1)31-22-11-4-6-13-24(22)32(25-14-7-5-12-23(25)31)29-16-8-15-26-27-17-18-30-28(19-20-35-30)33(27)36-34(26)29/h1-20H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D
• InChIKey: YIKJOPNTNDVIOS-LODXIBBESA-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	480.65
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 1,2,4,5,6,7,8-heptadeuterio-9-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-[1]benzofuro[4,5-b][1]benzofuran?

The IUPAC name of 1,2,4,5,6,7,8-heptadeuterio-9-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-[1]benzofuro[4,5-b][1]benzofuran (CID 176743216) is 1,2,4,5,6,7,8-heptadeuterio-9-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-[1]benzofuro[4,5-b][1]benzofuran.

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

The canonical SMILES for 1,2,4,5,6,7,8-heptadeuterio-9-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-[1]benzofuro[4,5-b][1]benzofuran is [2H]c1oc2c([2H])c([2H])c3c(oc4c(-c5c6c([2H])c([2H])c([2H])c([2H])c6c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c6c([2H])c([2H])c([2H])c([2H])c56)c([2H])c([2H])c([2H])c43)c2c1[2H].

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

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

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

1,2,4,5,6,7,8-heptadeuterio-9-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-[1]benzofuro[4,5-b][1]benzofuran has a molecular weight of 480.65 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 1,2,4,5,6,7,8-heptadeuterio-9-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-[1]benzofuro[4,5-b][1]benzofuran is sourced from PubChem (CID 176743216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).