2-[2-[3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran-1-yl]pyridine

C43H27NO — CID 140831311

About 2-[2-[3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran-1-yl]pyridine

2-[2-[3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran-1-yl]pyridine (PubChem CID 140831311) has the molecular formula C43H27NO and a molecular weight of 578.73 g/mol. Its IUPAC name is 2-[2-[3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran-1-yl]pyridine.

Molecular Properties

• Compound Name: 2-[2-[3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran-1-yl]pyridine
• PubChem CID: 140831311
• Molecular Formula: C43H27NO
• Molecular Weight: 578.73 g/mol
• Exact Mass: 578.24
• IUPAC Name: 2-[2-[3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran-1-yl]pyridine
• SMILES: [2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3cccc(-c4ccc5oc6ccccc6c5c4-c4ccccn4)c3)c3ccccc23)c([2H])c1[2H]
• InChI: InChI=1S/C43H27NO/c1-2-13-28(14-3-1)40-32-17-4-6-19-34(32)41(35-20-7-5-18-33(35)40)30-16-12-15-29(27-30)31-24-25-39-43(36-21-8-9-23-38(36)45-39)42(31)37-22-10-11-26-44-37/h1-27H/i1D,2D,3D,13D,14D
• InChIKey: IRVMWXXBVNGLHV-NDWIIPQNSA-N
• XLogP: 11.96
• TPSA: 26.03 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.73
LogP ≤ 5	11.96
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 2-[2-[3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran-1-yl]pyridine?

The IUPAC name of 2-[2-[3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran-1-yl]pyridine (CID 140831311) is 2-[2-[3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran-1-yl]pyridine.

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

The canonical SMILES for 2-[2-[3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran-1-yl]pyridine is [2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3cccc(-c4ccc5oc6ccccc6c5c4-c4ccccn4)c3)c3ccccc23)c([2H])c1[2H].

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

The InChIKey is IRVMWXXBVNGLHV-NDWIIPQNSA-N. The full InChI is InChI=1S/C43H27NO/c1-2-13-28(14-3-1)40-32-17-4-6-19-34(32)41(35-20-7-5-18-33(35)40)30-16-12-15-29(27-30)31-24-25-39-43(36-21-8-9-23-38(36)45-39)42(31)37-22-10-11-26-44-37/h1-27H/i1D,2D,3D,13D,14D.

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

2-[2-[3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran-1-yl]pyridine has a molecular weight of 578.73 g/mol, XLogP of 11.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran-1-yl]pyridine is sourced from PubChem (CID 140831311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).