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

C46H28O2 — CID 176746099

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

6-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-1,2-diphenyl-[1]benzofuro[4,5-b][1]benzofuran (PubChem CID 176746099) has the molecular formula C46H28O2 and a molecular weight of 620.78 g/mol. Its IUPAC name is 6-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-1,2-diphenyl-[1]benzofuro[4,5-b][1]benzofuran.

Molecular Properties

• Compound Name: 6-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-1,2-diphenyl-[1]benzofuro[4,5-b][1]benzofuran
• PubChem CID: 176746099
• Molecular Formula: C46H28O2
• Molecular Weight: 620.78 g/mol
• Exact Mass: 620.26
• IUPAC Name: 6-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-1,2-diphenyl-[1]benzofuro[4,5-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3cccc4oc5c(ccc6oc(-c7ccccc7)c(-c7ccccc7)c65)c34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3)c2c1[2H]
• InChI: InChI=1S/C46H28O2/c1-4-15-29(16-5-1)40-32-21-10-12-23-34(32)42(35-24-13-11-22-33(35)40)36-25-14-26-38-43(36)37-27-28-39-44(46(37)48-38)41(30-17-6-2-7-18-30)45(47-39)31-19-8-3-9-20-31/h1-28H/i10D,11D,12D,13D,21D,22D,23D,24D
• InChIKey: RGFLUGBAWHNZLY-DLCOKPTESA-N
• XLogP: 13.31
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.78
LogP ≤ 5	13.31
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 6-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-1,2-diphenyl-[1]benzofuro[4,5-b][1]benzofuran?

The IUPAC name of 6-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-1,2-diphenyl-[1]benzofuro[4,5-b][1]benzofuran (CID 176746099) is 6-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-1,2-diphenyl-[1]benzofuro[4,5-b][1]benzofuran.

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

The canonical SMILES for 6-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-1,2-diphenyl-[1]benzofuro[4,5-b][1]benzofuran is [2H]c1c([2H])c([2H])c2c(-c3cccc4oc5c(ccc6oc(-c7ccccc7)c(-c7ccccc7)c65)c34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3)c2c1[2H].

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

The InChIKey is RGFLUGBAWHNZLY-DLCOKPTESA-N. The full InChI is InChI=1S/C46H28O2/c1-4-15-29(16-5-1)40-32-21-10-12-23-34(32)42(35-24-13-11-22-33(35)40)36-25-14-26-38-43(36)37-27-28-39-44(46(37)48-38)41(30-17-6-2-7-18-30)45(47-39)31-19-8-3-9-20-31/h1-28H/i10D,11D,12D,13D,21D,22D,23D,24D.

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

6-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-1,2-diphenyl-[1]benzofuro[4,5-b][1]benzofuran has a molecular weight of 620.78 g/mol, XLogP of 13.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-1,2-diphenyl-[1]benzofuro[4,5-b][1]benzofuran is sourced from PubChem (CID 176746099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).