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

C35H26N2 — CID 169071506

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

2-ethyl-1-[2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]benzimidazole (PubChem CID 169071506) has the molecular formula C35H26N2 and a molecular weight of 479.64 g/mol. Its IUPAC name is 2-ethyl-1-[2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]benzimidazole.

Molecular Properties

• Compound Name: 2-ethyl-1-[2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]benzimidazole
• PubChem CID: 169071506
• Molecular Formula: C35H26N2
• Molecular Weight: 479.64 g/mol
• Exact Mass: 479.24
• IUPAC Name: 2-ethyl-1-[2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]benzimidazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3ccccc3-n3c(CC)nc4ccccc43)c3ccccc23)c([2H])c1[2H]
• InChI: InChI=1S/C35H26N2/c1-2-33-36-30-21-11-13-23-32(30)37(33)31-22-12-10-20-29(31)35-27-18-8-6-16-25(27)34(24-14-4-3-5-15-24)26-17-7-9-19-28(26)35/h3-23H,2H2,1H3/i3D,4D,5D,14D,15D
• InChIKey: ILHSEISNPJDKGX-BYBBZQQFSA-N
• XLogP: 9.23
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.64
LogP ≤ 5	9.23
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-[2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]benzimidazole?

The IUPAC name of 2-ethyl-1-[2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]benzimidazole (CID 169071506) is 2-ethyl-1-[2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]benzimidazole.

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

The canonical SMILES for 2-ethyl-1-[2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]benzimidazole is [2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3ccccc3-n3c(CC)nc4ccccc43)c3ccccc23)c([2H])c1[2H].

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

The InChIKey is ILHSEISNPJDKGX-BYBBZQQFSA-N. The full InChI is InChI=1S/C35H26N2/c1-2-33-36-30-21-11-13-23-32(30)37(33)31-22-12-10-20-29(31)35-27-18-8-6-16-25(27)34(24-14-4-3-5-15-24)26-17-7-9-19-28(26)35/h3-23H,2H2,1H3/i3D,4D,5D,14D,15D.

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

2-ethyl-1-[2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]benzimidazole has a molecular weight of 479.64 g/mol, XLogP of 9.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-1-[2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]benzimidazole is sourced from PubChem (CID 169071506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).