2-(1,1,2,2,2-pentadeuterioethyl)-1-[10-(2-pyridin-3-ylphenyl)anthracen-9-yl]benzimidazole

C34H25N3 — CID 169070819

About 2-(1,1,2,2,2-pentadeuterioethyl)-1-[10-(2-pyridin-3-ylphenyl)anthracen-9-yl]benzimidazole

2-(1,1,2,2,2-pentadeuterioethyl)-1-[10-(2-pyridin-3-ylphenyl)anthracen-9-yl]benzimidazole (PubChem CID 169070819) has the molecular formula C34H25N3 and a molecular weight of 480.63 g/mol. Its IUPAC name is 2-(1,1,2,2,2-pentadeuterioethyl)-1-[10-(2-pyridin-3-ylphenyl)anthracen-9-yl]benzimidazole.

Molecular Properties

• Compound Name: 2-(1,1,2,2,2-pentadeuterioethyl)-1-[10-(2-pyridin-3-ylphenyl)anthracen-9-yl]benzimidazole
• PubChem CID: 169070819
• Molecular Formula: C34H25N3
• Molecular Weight: 480.63 g/mol
• Exact Mass: 480.24
• IUPAC Name: 2-(1,1,2,2,2-pentadeuterioethyl)-1-[10-(2-pyridin-3-ylphenyl)anthracen-9-yl]benzimidazole
• SMILES: [2H]C([2H])([2H])C([2H])([2H])c1nc2ccccc2n1-c1c2ccccc2c(-c2ccccc2-c2cccnc2)c2ccccc12
• InChI: InChI=1S/C34H25N3/c1-2-32-36-30-19-9-10-20-31(30)37(32)34-28-17-7-5-15-26(28)33(27-16-6-8-18-29(27)34)25-14-4-3-13-24(25)23-12-11-21-35-22-23/h3-22H,2H2,1H3/i1D3,2D2
• InChIKey: BRPKPTWMTGQJET-ZBJDZAJPSA-N
• XLogP: 8.62
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.63
LogP ≤ 5	8.62
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 2-(1,1,2,2,2-pentadeuterioethyl)-1-[10-(2-pyridin-3-ylphenyl)anthracen-9-yl]benzimidazole?

The IUPAC name of 2-(1,1,2,2,2-pentadeuterioethyl)-1-[10-(2-pyridin-3-ylphenyl)anthracen-9-yl]benzimidazole (CID 169070819) is 2-(1,1,2,2,2-pentadeuterioethyl)-1-[10-(2-pyridin-3-ylphenyl)anthracen-9-yl]benzimidazole.

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

The canonical SMILES for 2-(1,1,2,2,2-pentadeuterioethyl)-1-[10-(2-pyridin-3-ylphenyl)anthracen-9-yl]benzimidazole is [2H]C([2H])([2H])C([2H])([2H])c1nc2ccccc2n1-c1c2ccccc2c(-c2ccccc2-c2cccnc2)c2ccccc12.

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

The InChIKey is BRPKPTWMTGQJET-ZBJDZAJPSA-N. The full InChI is InChI=1S/C34H25N3/c1-2-32-36-30-19-9-10-20-31(30)37(32)34-28-17-7-5-15-26(28)33(27-16-6-8-18-29(27)34)25-14-4-3-13-24(25)23-12-11-21-35-22-23/h3-22H,2H2,1H3/i1D3,2D2.

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

2-(1,1,2,2,2-pentadeuterioethyl)-1-[10-(2-pyridin-3-ylphenyl)anthracen-9-yl]benzimidazole has a molecular weight of 480.63 g/mol, XLogP of 8.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,1,2,2,2-pentadeuterioethyl)-1-[10-(2-pyridin-3-ylphenyl)anthracen-9-yl]benzimidazole is sourced from PubChem (CID 169070819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).