2-(1,1,2,2,2-pentadeuterioethyl)-1-[4-[10-(4-pyridin-2-ylphenyl)anthracen-9-yl]phenyl]benzimidazole

C40H29N3 — CID 169071081

About 2-(1,1,2,2,2-pentadeuterioethyl)-1-[4-[10-(4-pyridin-2-ylphenyl)anthracen-9-yl]phenyl]benzimidazole

2-(1,1,2,2,2-pentadeuterioethyl)-1-[4-[10-(4-pyridin-2-ylphenyl)anthracen-9-yl]phenyl]benzimidazole (PubChem CID 169071081) has the molecular formula C40H29N3 and a molecular weight of 556.72 g/mol. Its IUPAC name is 2-(1,1,2,2,2-pentadeuterioethyl)-1-[4-[10-(4-pyridin-2-ylphenyl)anthracen-9-yl]phenyl]benzimidazole.

Molecular Properties

• Compound Name: 2-(1,1,2,2,2-pentadeuterioethyl)-1-[4-[10-(4-pyridin-2-ylphenyl)anthracen-9-yl]phenyl]benzimidazole
• PubChem CID: 169071081
• Molecular Formula: C40H29N3
• Molecular Weight: 556.72 g/mol
• Exact Mass: 556.27
• IUPAC Name: 2-(1,1,2,2,2-pentadeuterioethyl)-1-[4-[10-(4-pyridin-2-ylphenyl)anthracen-9-yl]phenyl]benzimidazole
• SMILES: [2H]C([2H])([2H])C([2H])([2H])c1nc2ccccc2n1-c1ccc(-c2c3ccccc3c(-c3ccc(-c4ccccn4)cc3)c3ccccc23)cc1
• InChI: InChI=1S/C40H29N3/c1-2-38-42-36-16-7-8-17-37(36)43(38)30-24-22-29(23-25-30)40-33-13-5-3-11-31(33)39(32-12-4-6-14-34(32)40)28-20-18-27(19-21-28)35-15-9-10-26-41-35/h3-26H,2H2,1H3/i1D3,2D2
• InChIKey: SVPQMJALXPLTNM-ZBJDZAJPSA-N
• XLogP: 10.29
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.72
LogP ≤ 5	10.29
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-[4-[10-(4-pyridin-2-ylphenyl)anthracen-9-yl]phenyl]benzimidazole?

The IUPAC name of 2-(1,1,2,2,2-pentadeuterioethyl)-1-[4-[10-(4-pyridin-2-ylphenyl)anthracen-9-yl]phenyl]benzimidazole (CID 169071081) is 2-(1,1,2,2,2-pentadeuterioethyl)-1-[4-[10-(4-pyridin-2-ylphenyl)anthracen-9-yl]phenyl]benzimidazole.

What is the SMILES notation for 2-(1,1,2,2,2-pentadeuterioethyl)-1-[4-[10-(4-pyridin-2-ylphenyl)anthracen-9-yl]phenyl]benzimidazole?

The canonical SMILES for 2-(1,1,2,2,2-pentadeuterioethyl)-1-[4-[10-(4-pyridin-2-ylphenyl)anthracen-9-yl]phenyl]benzimidazole is [2H]C([2H])([2H])C([2H])([2H])c1nc2ccccc2n1-c1ccc(-c2c3ccccc3c(-c3ccc(-c4ccccn4)cc3)c3ccccc23)cc1.

What is the InChIKey of 2-(1,1,2,2,2-pentadeuterioethyl)-1-[4-[10-(4-pyridin-2-ylphenyl)anthracen-9-yl]phenyl]benzimidazole?

The InChIKey is SVPQMJALXPLTNM-ZBJDZAJPSA-N. The full InChI is InChI=1S/C40H29N3/c1-2-38-42-36-16-7-8-17-37(36)43(38)30-24-22-29(23-25-30)40-33-13-5-3-11-31(33)39(32-12-4-6-14-34(32)40)28-20-18-27(19-21-28)35-15-9-10-26-41-35/h3-26H,2H2,1H3/i1D3,2D2.

What are the key properties of 2-(1,1,2,2,2-pentadeuterioethyl)-1-[4-[10-(4-pyridin-2-ylphenyl)anthracen-9-yl]phenyl]benzimidazole?

2-(1,1,2,2,2-pentadeuterioethyl)-1-[4-[10-(4-pyridin-2-ylphenyl)anthracen-9-yl]phenyl]benzimidazole has a molecular weight of 556.72 g/mol, XLogP of 10.29, 6 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-[4-[10-(4-pyridin-2-ylphenyl)anthracen-9-yl]phenyl]benzimidazole is sourced from PubChem (CID 169071081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).