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

C39H28N2 — CID 169070387

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

2-ethyl-1-[6-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-2-yl]benzimidazole (PubChem CID 169070387) has the molecular formula C39H28N2 and a molecular weight of 529.70 g/mol. Its IUPAC name is 2-ethyl-1-[6-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-2-yl]benzimidazole.

Molecular Properties

• Compound Name: 2-ethyl-1-[6-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-2-yl]benzimidazole
• PubChem CID: 169070387
• Molecular Formula: C39H28N2
• Molecular Weight: 529.70 g/mol
• Exact Mass: 529.26
• IUPAC Name: 2-ethyl-1-[6-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-2-yl]benzimidazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3ccc4cc(-n5c(CC)nc6ccccc65)ccc4c3)c3ccccc23)c([2H])c1[2H]
• InChI: InChI=1S/C39H28N2/c1-2-37-40-35-18-10-11-19-36(35)41(37)30-23-22-27-24-29(21-20-28(27)25-30)39-33-16-8-6-14-31(33)38(26-12-4-3-5-13-26)32-15-7-9-17-34(32)39/h3-25H,2H2,1H3/i3D,4D,5D,12D,13D
• InChIKey: WJDWCDOSIOJRRU-OIJFHDJBSA-N
• XLogP: 10.38
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.70
LogP ≤ 5	10.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-ethyl-1-[6-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-2-yl]benzimidazole (CID 169070387) is 2-ethyl-1-[6-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-2-yl]benzimidazole.

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

The canonical SMILES for 2-ethyl-1-[6-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-2-yl]benzimidazole is [2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3ccc4cc(-n5c(CC)nc6ccccc65)ccc4c3)c3ccccc23)c([2H])c1[2H].

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

The InChIKey is WJDWCDOSIOJRRU-OIJFHDJBSA-N. The full InChI is InChI=1S/C39H28N2/c1-2-37-40-35-18-10-11-19-36(35)41(37)30-23-22-27-24-29(21-20-28(27)25-30)39-33-16-8-6-14-31(33)38(26-12-4-3-5-13-26)32-15-7-9-17-34(32)39/h3-25H,2H2,1H3/i3D,4D,5D,12D,13D.

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

2-ethyl-1-[6-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-2-yl]benzimidazole has a molecular weight of 529.70 g/mol, XLogP of 10.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-1-[6-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-2-yl]benzimidazole is sourced from PubChem (CID 169070387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).