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

C38H25N3 — CID 169070499

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

1-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]benzimidazole (PubChem CID 169070499) has the molecular formula C38H25N3 and a molecular weight of 528.67 g/mol. Its IUPAC name is 1-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]benzimidazole.

Molecular Properties

• Compound Name: 1-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]benzimidazole
• PubChem CID: 169070499
• Molecular Formula: C38H25N3
• Molecular Weight: 528.67 g/mol
• Exact Mass: 528.24
• IUPAC Name: 1-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]benzimidazole
• SMILES: [2H]c1c([2H])c([2H])c(-n2c(-c3c4ccccc4c(-c4cccc(-c5cccnc5)c4)c4ccccc34)nc3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C38H25N3/c1-2-15-29(16-3-1)41-35-22-9-8-21-34(35)40-38(41)37-32-19-6-4-17-30(32)36(31-18-5-7-20-33(31)37)27-13-10-12-26(24-27)28-14-11-23-39-25-28/h1-25H/i1D,2D,3D,15D,16D
• InChIKey: KQHOMPAZTKKXHY-NVQYRDKCSA-N
• XLogP: 9.73
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.67
LogP ≤ 5	9.73
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-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]benzimidazole?

The IUPAC name of 1-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]benzimidazole (CID 169070499) is 1-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]benzimidazole.

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

The canonical SMILES for 1-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]benzimidazole is [2H]c1c([2H])c([2H])c(-n2c(-c3c4ccccc4c(-c4cccc(-c5cccnc5)c4)c4ccccc34)nc3ccccc32)c([2H])c1[2H].

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

The InChIKey is KQHOMPAZTKKXHY-NVQYRDKCSA-N. The full InChI is InChI=1S/C38H25N3/c1-2-15-29(16-3-1)41-35-22-9-8-21-34(35)40-38(41)37-32-19-6-4-17-30(32)36(31-18-5-7-20-33(31)37)27-13-10-12-26(24-27)28-14-11-23-39-25-28/h1-25H/i1D,2D,3D,15D,16D.

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

1-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]benzimidazole has a molecular weight of 528.67 g/mol, XLogP of 9.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]benzimidazole is sourced from PubChem (CID 169070499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).