1-[2-[4-(10-dibenzofuran-2-yl-3-phenylanthracen-9-yl)phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole

C53H36N2O — CID 169071084

About 1-[2-[4-(10-dibenzofuran-2-yl-3-phenylanthracen-9-yl)phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole

1-[2-[4-(10-dibenzofuran-2-yl-3-phenylanthracen-9-yl)phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole (PubChem CID 169071084) has the molecular formula C53H36N2O and a molecular weight of 721.91 g/mol. Its IUPAC name is 1-[2-[4-(10-dibenzofuran-2-yl-3-phenylanthracen-9-yl)phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole.

Molecular Properties

• Compound Name: 1-[2-[4-(10-dibenzofuran-2-yl-3-phenylanthracen-9-yl)phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
• PubChem CID: 169071084
• Molecular Formula: C53H36N2O
• Molecular Weight: 721.91 g/mol
• Exact Mass: 721.31
• IUPAC Name: 1-[2-[4-(10-dibenzofuran-2-yl-3-phenylanthracen-9-yl)phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
• SMILES: [2H]C([2H])([2H])C([2H])([2H])c1nc2ccccc2n1-c1ccccc1-c1ccc(-c2c3ccccc3c(-c3ccc4oc5ccccc5c4c3)c3cc(-c4ccccc4)ccc23)cc1
• InChI: InChI=1S/C53H36N2O/c1-2-51-54-46-20-10-12-22-48(46)55(51)47-21-11-8-16-39(47)35-24-26-36(27-25-35)52-41-18-6-7-19-42(41)53(45-32-37(28-30-43(45)52)34-14-4-3-5-15-34)38-29-31-50-44(33-38)40-17-9-13-23-49(40)56-50/h3-33H,2H2,1H3/i1D3,2D2
• InChIKey: JNKHKPYFCFQRGS-ZBJDZAJPSA-N
• XLogP: 14.46
• TPSA: 30.96 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.91
LogP ≤ 5	14.46
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 1-[2-[4-(10-dibenzofuran-2-yl-3-phenylanthracen-9-yl)phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole?

The IUPAC name of 1-[2-[4-(10-dibenzofuran-2-yl-3-phenylanthracen-9-yl)phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole (CID 169071084) is 1-[2-[4-(10-dibenzofuran-2-yl-3-phenylanthracen-9-yl)phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole.

What is the SMILES notation for 1-[2-[4-(10-dibenzofuran-2-yl-3-phenylanthracen-9-yl)phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole?

The canonical SMILES for 1-[2-[4-(10-dibenzofuran-2-yl-3-phenylanthracen-9-yl)phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole is [2H]C([2H])([2H])C([2H])([2H])c1nc2ccccc2n1-c1ccccc1-c1ccc(-c2c3ccccc3c(-c3ccc4oc5ccccc5c4c3)c3cc(-c4ccccc4)ccc23)cc1.

What is the InChIKey of 1-[2-[4-(10-dibenzofuran-2-yl-3-phenylanthracen-9-yl)phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole?

The InChIKey is JNKHKPYFCFQRGS-ZBJDZAJPSA-N. The full InChI is InChI=1S/C53H36N2O/c1-2-51-54-46-20-10-12-22-48(46)55(51)47-21-11-8-16-39(47)35-24-26-36(27-25-35)52-41-18-6-7-19-42(41)53(45-32-37(28-30-43(45)52)34-14-4-3-5-15-34)38-29-31-50-44(33-38)40-17-9-13-23-49(40)56-50/h3-33H,2H2,1H3/i1D3,2D2.

What are the key properties of 1-[2-[4-(10-dibenzofuran-2-yl-3-phenylanthracen-9-yl)phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole?

1-[2-[4-(10-dibenzofuran-2-yl-3-phenylanthracen-9-yl)phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole has a molecular weight of 721.91 g/mol, XLogP of 14.46, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(10-dibenzofuran-2-yl-3-phenylanthracen-9-yl)phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole is sourced from PubChem (CID 169071084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).