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

C40H24O2 — CID 176744112

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

9-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-3-phenyl-[1]benzofuro[7,6-b][1]benzofuran (PubChem CID 176744112) has the molecular formula C40H24O2 and a molecular weight of 549.71 g/mol. Its IUPAC name is 9-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-3-phenyl-[1]benzofuro[7,6-b][1]benzofuran.

Molecular Properties

• Compound Name: 9-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-3-phenyl-[1]benzofuro[7,6-b][1]benzofuran
• PubChem CID: 176744112
• Molecular Formula: C40H24O2
• Molecular Weight: 549.71 g/mol
• Exact Mass: 549.26
• IUPAC Name: 9-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-3-phenyl-[1]benzofuro[7,6-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cccc4c3oc3c4ccc4c(-c5ccccc5)coc43)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
• InChI: InChI=1S/C40H24O2/c1-3-12-25(13-4-1)35-24-41-39-33(35)23-22-32-31-20-11-21-34(38(31)42-40(32)39)37-29-18-9-7-16-27(29)36(26-14-5-2-6-15-26)28-17-8-10-19-30(28)37/h1-24H/i2D,5D,6D,7D,8D,9D,10D,14D,15D,16D,17D,18D,19D
• InChIKey: LBRJHZFEBJIICX-YFUPCTQXSA-N
• XLogP: 11.64
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.71
LogP ≤ 5	11.64
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 9-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-3-phenyl-[1]benzofuro[7,6-b][1]benzofuran?

The IUPAC name of 9-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-3-phenyl-[1]benzofuro[7,6-b][1]benzofuran (CID 176744112) is 9-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-3-phenyl-[1]benzofuro[7,6-b][1]benzofuran.

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

The canonical SMILES for 9-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-3-phenyl-[1]benzofuro[7,6-b][1]benzofuran is [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cccc4c3oc3c4ccc4c(-c5ccccc5)coc43)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H].

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

The InChIKey is LBRJHZFEBJIICX-YFUPCTQXSA-N. The full InChI is InChI=1S/C40H24O2/c1-3-12-25(13-4-1)35-24-41-39-33(35)23-22-32-31-20-11-21-34(38(31)42-40(32)39)37-29-18-9-7-16-27(29)36(26-14-5-2-6-15-26)28-17-8-10-19-30(28)37/h1-24H/i2D,5D,6D,7D,8D,9D,10D,14D,15D,16D,17D,18D,19D.

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

9-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-3-phenyl-[1]benzofuro[7,6-b][1]benzofuran has a molecular weight of 549.71 g/mol, XLogP of 11.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-3-phenyl-[1]benzofuro[7,6-b][1]benzofuran is sourced from PubChem (CID 176744112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).