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

C41H30N2 — CID 169071344

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

2-ethyl-1-[4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]benzimidazole (PubChem CID 169071344) has the molecular formula C41H30N2 and a molecular weight of 555.74 g/mol. Its IUPAC name is 2-ethyl-1-[4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]benzimidazole.

Molecular Properties

• Compound Name: 2-ethyl-1-[4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]benzimidazole
• PubChem CID: 169071344
• Molecular Formula: C41H30N2
• Molecular Weight: 555.74 g/mol
• Exact Mass: 555.27
• IUPAC Name: 2-ethyl-1-[4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]benzimidazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3ccc(-c4ccc(-n5c(CC)nc6ccccc65)cc4)cc3)c3ccccc23)c([2H])c1[2H]
• InChI: InChI=1S/C41H30N2/c1-2-39-42-37-18-10-11-19-38(37)43(39)32-26-24-29(25-27-32)28-20-22-31(23-21-28)41-35-16-8-6-14-33(35)40(30-12-4-3-5-13-30)34-15-7-9-17-36(34)41/h3-27H,2H2,1H3/i3D,4D,5D,12D,13D
• InChIKey: HQQWXHOXLZOZOQ-OIJFHDJBSA-N
• XLogP: 10.90
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.74
LogP ≤ 5	10.90
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-[4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]benzimidazole?

The IUPAC name of 2-ethyl-1-[4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]benzimidazole (CID 169071344) is 2-ethyl-1-[4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]benzimidazole.

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

The canonical SMILES for 2-ethyl-1-[4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]benzimidazole is [2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3ccc(-c4ccc(-n5c(CC)nc6ccccc65)cc4)cc3)c3ccccc23)c([2H])c1[2H].

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

The InChIKey is HQQWXHOXLZOZOQ-OIJFHDJBSA-N. The full InChI is InChI=1S/C41H30N2/c1-2-39-42-37-18-10-11-19-38(37)43(39)32-26-24-29(25-27-32)28-20-22-31(23-21-28)41-35-16-8-6-14-33(35)40(30-12-4-3-5-13-30)34-15-7-9-17-36(34)41/h3-27H,2H2,1H3/i3D,4D,5D,12D,13D.

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

2-ethyl-1-[4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]benzimidazole has a molecular weight of 555.74 g/mol, XLogP of 10.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-1-[4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]benzimidazole is sourced from PubChem (CID 169071344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).