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

C45H28N2O — CID 169071309

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

2-[10-dibenzofuran-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole (PubChem CID 169071309) has the molecular formula C45H28N2O and a molecular weight of 622.79 g/mol. Its IUPAC name is 2-[10-dibenzofuran-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole.

Molecular Properties

• Compound Name: 2-[10-dibenzofuran-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
• PubChem CID: 169071309
• Molecular Formula: C45H28N2O
• Molecular Weight: 622.79 g/mol
• Exact Mass: 622.28
• IUPAC Name: 2-[10-dibenzofuran-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c(-c4nc5ccccc5n4-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4ccccc4c(-c4cccc5oc6ccccc6c45)c3c2)c([2H])c1[2H]
• InChI: InChI=1S/C45H28N2O/c1-3-14-29(15-4-1)30-26-27-34-37(28-30)42(36-21-13-25-41-43(36)35-20-9-12-24-40(35)48-41)32-18-7-8-19-33(32)44(34)45-46-38-22-10-11-23-39(38)47(45)31-16-5-2-6-17-31/h1-28H/i1D,2D,3D,4D,5D,6D,14D,15D,16D,17D
• InChIKey: GPCHDPBHNJQCSS-CMXGOFMVSA-N
• XLogP: 12.23
• TPSA: 30.96 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.79
LogP ≤ 5	12.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[10-dibenzofuran-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole?

The IUPAC name of 2-[10-dibenzofuran-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole (CID 169071309) is 2-[10-dibenzofuran-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole.

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

The canonical SMILES for 2-[10-dibenzofuran-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole is [2H]c1c([2H])c([2H])c(-c2ccc3c(-c4nc5ccccc5n4-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4ccccc4c(-c4cccc5oc6ccccc6c45)c3c2)c([2H])c1[2H].

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

The InChIKey is GPCHDPBHNJQCSS-CMXGOFMVSA-N. The full InChI is InChI=1S/C45H28N2O/c1-3-14-29(15-4-1)30-26-27-34-37(28-30)42(36-21-13-25-41-43(36)35-20-9-12-24-40(35)48-41)32-18-7-8-19-33(32)44(34)45-46-38-22-10-11-23-39(38)47(45)31-16-5-2-6-17-31/h1-28H/i1D,2D,3D,4D,5D,6D,14D,15D,16D,17D.

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

2-[10-dibenzofuran-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole has a molecular weight of 622.79 g/mol, XLogP of 12.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[10-dibenzofuran-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole is sourced from PubChem (CID 169071309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).