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

C53H36N2O — CID 169071600

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

1-[2-[4-[10-dibenzofuran-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole (PubChem CID 169071600) has the molecular formula C53H36N2O and a molecular weight of 726.95 g/mol. Its IUPAC name is 1-[2-[4-[10-dibenzofuran-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole.

Molecular Properties

• Compound Name: 1-[2-[4-[10-dibenzofuran-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
• PubChem CID: 169071600
• Molecular Formula: C53H36N2O
• Molecular Weight: 726.95 g/mol
• Exact Mass: 726.35
• IUPAC Name: 1-[2-[4-[10-dibenzofuran-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c(-c4ccc(-c5ccccc5-n5c(C([2H])([2H])C([2H])([2H])[2H])nc6ccccc65)cc4)c4ccccc4c(-c4cccc5oc6ccccc6c45)c3c2)c([2H])c1[2H]
• InChI: InChI=1S/C53H36N2O/c1-2-50-54-45-22-10-12-24-47(45)55(50)46-23-11-8-17-38(46)35-27-29-36(30-28-35)51-39-18-6-7-19-40(39)52(44-33-37(31-32-41(44)51)34-15-4-3-5-16-34)43-21-14-26-49-53(43)42-20-9-13-25-48(42)56-49/h3-33H,2H2,1H3/i1D3,2D2,3D,4D,5D,15D,16D
• InChIKey: OMBBIJKYOCCXKQ-ZPYHZGFWSA-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	726.95
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-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole?

The IUPAC name of 1-[2-[4-[10-dibenzofuran-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole (CID 169071600) is 1-[2-[4-[10-dibenzofuran-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole.

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

The canonical SMILES for 1-[2-[4-[10-dibenzofuran-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole is [2H]c1c([2H])c([2H])c(-c2ccc3c(-c4ccc(-c5ccccc5-n5c(C([2H])([2H])C([2H])([2H])[2H])nc6ccccc65)cc4)c4ccccc4c(-c4cccc5oc6ccccc6c45)c3c2)c([2H])c1[2H].

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

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

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

1-[2-[4-[10-dibenzofuran-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole has a molecular weight of 726.95 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-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole is sourced from PubChem (CID 169071600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).