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

C40H26O — CID 164787521

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

3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenyl-1-benzofuran (PubChem CID 164787521) has the molecular formula C40H26O and a molecular weight of 540.76 g/mol. Its IUPAC name is 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenyl-1-benzofuran.

Molecular Properties

• Compound Name: 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenyl-1-benzofuran
• PubChem CID: 164787521
• Molecular Formula: C40H26O
• Molecular Weight: 540.76 g/mol
• Exact Mass: 540.31
• IUPAC Name: 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenyl-1-benzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3oc(-c4ccccc4)c(-c4c5c([2H])c([2H])c([2H])c([2H])c5c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c5c([2H])c([2H])c([2H])c([2H])c45)c3c2)c([2H])c1[2H]
• InChI: InChI=1S/C40H26O/c1-4-14-27(15-5-1)30-24-25-36-35(26-30)39(40(41-36)29-18-8-3-9-19-29)38-33-22-12-10-20-31(33)37(28-16-6-2-7-17-28)32-21-11-13-23-34(32)38/h1-26H/i1D,2D,4D,5D,6D,7D,10D,11D,12D,13D,14D,15D,16D,17D,20D,21D,22D,23D
• InChIKey: RXTLFHZPLIUYEL-BYCICITLSA-N
• XLogP: 11.41
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.76
LogP ≤ 5	11.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenyl-1-benzofuran (CID 164787521) is 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenyl-1-benzofuran.

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

The canonical SMILES for 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenyl-1-benzofuran is [2H]c1c([2H])c([2H])c(-c2ccc3oc(-c4ccccc4)c(-c4c5c([2H])c([2H])c([2H])c([2H])c5c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c5c([2H])c([2H])c([2H])c([2H])c45)c3c2)c([2H])c1[2H].

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

The InChIKey is RXTLFHZPLIUYEL-BYCICITLSA-N. The full InChI is InChI=1S/C40H26O/c1-4-14-27(15-5-1)30-24-25-36-35(26-30)39(40(41-36)29-18-8-3-9-19-29)38-33-22-12-10-20-31(33)37(28-16-6-2-7-17-28)32-21-11-13-23-34(32)38/h1-26H/i1D,2D,4D,5D,6D,7D,10D,11D,12D,13D,14D,15D,16D,17D,20D,21D,22D,23D.

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

3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenyl-1-benzofuran has a molecular weight of 540.76 g/mol, XLogP of 11.41, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenyl-1-benzofuran is sourced from PubChem (CID 164787521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).