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

C40H24O2 — CID 176743503

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

4,5,6,7,8,9-hexadeuterio-2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[7,6-b][1]benzofuran (PubChem CID 176743503) has the molecular formula C40H24O2 and a molecular weight of 560.78 g/mol. Its IUPAC name is 4,5,6,7,8,9-hexadeuterio-2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[7,6-b][1]benzofuran.

Molecular Properties

• Compound Name: 4,5,6,7,8,9-hexadeuterio-2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[7,6-b][1]benzofuran
• PubChem CID: 176743503
• Molecular Formula: C40H24O2
• Molecular Weight: 560.78 g/mol
• Exact Mass: 560.33
• IUPAC Name: 4,5,6,7,8,9-hexadeuterio-2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[7,6-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3oc4c(c([2H])c([2H])c5c4oc4c([2H])c([2H])c([2H])c([2H])c45)c3-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
• InChI: InChI=1S/C40H24O2/c1-3-13-25(14-4-1)35-28-18-7-9-20-30(28)37(31-21-10-8-19-29(31)35)40-36(26-15-5-2-6-16-26)33-24-23-32-27-17-11-12-22-34(27)41-38(32)39(33)42-40/h1-24H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D
• InChIKey: DMFONTPBFMNOKG-ZGGARASKSA-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	560.78
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 4,5,6,7,8,9-hexadeuterio-2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[7,6-b][1]benzofuran?

The IUPAC name of 4,5,6,7,8,9-hexadeuterio-2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[7,6-b][1]benzofuran (CID 176743503) is 4,5,6,7,8,9-hexadeuterio-2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[7,6-b][1]benzofuran.

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

The canonical SMILES for 4,5,6,7,8,9-hexadeuterio-2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[7,6-b][1]benzofuran is [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3oc4c(c([2H])c([2H])c5c4oc4c([2H])c([2H])c([2H])c([2H])c45)c3-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H].

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

The InChIKey is DMFONTPBFMNOKG-ZGGARASKSA-N. The full InChI is InChI=1S/C40H24O2/c1-3-13-25(14-4-1)35-28-18-7-9-20-30(28)37(31-21-10-8-19-29(31)35)40-36(26-15-5-2-6-16-26)33-24-23-32-27-17-11-12-22-34(27)41-38(32)39(33)42-40/h1-24H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D.

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

4,5,6,7,8,9-hexadeuterio-2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[7,6-b][1]benzofuran has a molecular weight of 560.78 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 4,5,6,7,8,9-hexadeuterio-2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[7,6-b][1]benzofuran is sourced from PubChem (CID 176743503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).