1-[3-(10-dibenzothiophen-2-yl-3-phenylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole

C51H32N2S — CID 169071190

About 1-[3-(10-dibenzothiophen-2-yl-3-phenylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole

1-[3-(10-dibenzothiophen-2-yl-3-phenylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole (PubChem CID 169071190) has the molecular formula C51H32N2S and a molecular weight of 709.93 g/mol. Its IUPAC name is 1-[3-(10-dibenzothiophen-2-yl-3-phenylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole.

Molecular Properties

• Compound Name: 1-[3-(10-dibenzothiophen-2-yl-3-phenylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
• PubChem CID: 169071190
• Molecular Formula: C51H32N2S
• Molecular Weight: 709.93 g/mol
• Exact Mass: 709.26
• IUPAC Name: 1-[3-(10-dibenzothiophen-2-yl-3-phenylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc3ccccc3n2-c2cccc(-c3c4ccccc4c(-c4ccc5sc6ccccc6c5c4)c4cc(-c5ccccc5)ccc34)c2)c([2H])c1[2H]
• InChI: InChI=1S/C51H32N2S/c1-3-14-33(15-4-1)35-26-28-42-44(31-35)50(37-27-29-48-43(32-37)39-20-9-12-25-47(39)54-48)41-22-8-7-21-40(41)49(42)36-18-13-19-38(30-36)53-46-24-11-10-23-45(46)52-51(53)34-16-5-2-6-17-34/h1-32H/i2D,5D,6D,16D,17D
• InChIKey: WJVKNPIYKGDMSH-KZKSKIOJSA-N
• XLogP: 14.37
• TPSA: 17.82 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.93
LogP ≤ 5	14.37
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-[3-(10-dibenzothiophen-2-yl-3-phenylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole?

The IUPAC name of 1-[3-(10-dibenzothiophen-2-yl-3-phenylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole (CID 169071190) is 1-[3-(10-dibenzothiophen-2-yl-3-phenylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole.

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

The canonical SMILES for 1-[3-(10-dibenzothiophen-2-yl-3-phenylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole is [2H]c1c([2H])c([2H])c(-c2nc3ccccc3n2-c2cccc(-c3c4ccccc4c(-c4ccc5sc6ccccc6c5c4)c4cc(-c5ccccc5)ccc34)c2)c([2H])c1[2H].

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

The InChIKey is WJVKNPIYKGDMSH-KZKSKIOJSA-N. The full InChI is InChI=1S/C51H32N2S/c1-3-14-33(15-4-1)35-26-28-42-44(31-35)50(37-27-29-48-43(32-37)39-20-9-12-25-47(39)54-48)41-22-8-7-21-40(41)49(42)36-18-13-19-38(30-36)53-46-24-11-10-23-45(46)52-51(53)34-16-5-2-6-17-34/h1-32H/i2D,5D,6D,16D,17D.

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

1-[3-(10-dibenzothiophen-2-yl-3-phenylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole has a molecular weight of 709.93 g/mol, XLogP of 14.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(10-dibenzothiophen-2-yl-3-phenylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole is sourced from PubChem (CID 169071190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).