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

C40H26N2S — CID 169072085

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

1-[10-dibenzothiophen-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2-(trideuteriomethyl)benzimidazole (PubChem CID 169072085) has the molecular formula C40H26N2S and a molecular weight of 574.78 g/mol. Its IUPAC name is 1-[10-dibenzothiophen-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2-(trideuteriomethyl)benzimidazole.

Molecular Properties

• Compound Name: 1-[10-dibenzothiophen-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2-(trideuteriomethyl)benzimidazole
• PubChem CID: 169072085
• Molecular Formula: C40H26N2S
• Molecular Weight: 574.78 g/mol
• Exact Mass: 574.23
• IUPAC Name: 1-[10-dibenzothiophen-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2-(trideuteriomethyl)benzimidazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c(-n4c(C([2H])([2H])[2H])nc5ccccc54)c4ccccc4c(-c4cccc5sc6ccccc6c45)c3c2)c([2H])c1[2H]
• InChI: InChI=1S/C40H26N2S/c1-25-41-34-18-8-9-19-35(34)42(25)40-29-15-6-5-14-28(29)38(33-24-27(22-23-30(33)40)26-12-3-2-4-13-26)32-17-11-21-37-39(32)31-16-7-10-20-36(31)43-37/h2-24H,1H3/i1D3,2D,3D,4D,12D,13D
• InChIKey: CBLBDBISDCVEGO-VOBJCGQESA-N
• XLogP: 11.34
• TPSA: 17.82 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.78
LogP ≤ 5	11.34
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-[10-dibenzothiophen-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2-(trideuteriomethyl)benzimidazole?

The IUPAC name of 1-[10-dibenzothiophen-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2-(trideuteriomethyl)benzimidazole (CID 169072085) is 1-[10-dibenzothiophen-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2-(trideuteriomethyl)benzimidazole.

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

The canonical SMILES for 1-[10-dibenzothiophen-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2-(trideuteriomethyl)benzimidazole is [2H]c1c([2H])c([2H])c(-c2ccc3c(-n4c(C([2H])([2H])[2H])nc5ccccc54)c4ccccc4c(-c4cccc5sc6ccccc6c45)c3c2)c([2H])c1[2H].

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

The InChIKey is CBLBDBISDCVEGO-VOBJCGQESA-N. The full InChI is InChI=1S/C40H26N2S/c1-25-41-34-18-8-9-19-35(34)42(25)40-29-15-6-5-14-28(29)38(33-24-27(22-23-30(33)40)26-12-3-2-4-13-26)32-17-11-21-37-39(32)31-16-7-10-20-36(31)43-37/h2-24H,1H3/i1D3,2D,3D,4D,12D,13D.

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

1-[10-dibenzothiophen-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2-(trideuteriomethyl)benzimidazole has a molecular weight of 574.78 g/mol, XLogP of 11.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[10-dibenzothiophen-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2-(trideuteriomethyl)benzimidazole is sourced from PubChem (CID 169072085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).