2-(1,1,2,2,2-pentadeuterioethyl)-1-[2-[10-(3-pyridin-4-ylphenyl)anthracen-9-yl]phenyl]benzimidazole

C40H29N3 — CID 169070441

About 2-(1,1,2,2,2-pentadeuterioethyl)-1-[2-[10-(3-pyridin-4-ylphenyl)anthracen-9-yl]phenyl]benzimidazole

2-(1,1,2,2,2-pentadeuterioethyl)-1-[2-[10-(3-pyridin-4-ylphenyl)anthracen-9-yl]phenyl]benzimidazole (PubChem CID 169070441) 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-[2-[10-(3-pyridin-4-ylphenyl)anthracen-9-yl]phenyl]benzimidazole.

Molecular Properties

• Compound Name: 2-(1,1,2,2,2-pentadeuterioethyl)-1-[2-[10-(3-pyridin-4-ylphenyl)anthracen-9-yl]phenyl]benzimidazole
• PubChem CID: 169070441
• Molecular Formula: C40H29N3
• Molecular Weight: 556.72 g/mol
• Exact Mass: 556.27
• IUPAC Name: 2-(1,1,2,2,2-pentadeuterioethyl)-1-[2-[10-(3-pyridin-4-ylphenyl)anthracen-9-yl]phenyl]benzimidazole
• SMILES: [2H]C([2H])([2H])C([2H])([2H])c1nc2ccccc2n1-c1ccccc1-c1c2ccccc2c(-c2cccc(-c3ccncc3)c2)c2ccccc12
• InChI: InChI=1S/C40H29N3/c1-2-38-42-35-19-8-10-21-37(35)43(38)36-20-9-7-18-34(36)40-32-16-5-3-14-30(32)39(31-15-4-6-17-33(31)40)29-13-11-12-28(26-29)27-22-24-41-25-23-27/h3-26H,2H2,1H3/i1D3,2D2
• InChIKey: DYNVCNPFLSKGCC-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-[2-[10-(3-pyridin-4-ylphenyl)anthracen-9-yl]phenyl]benzimidazole?

The IUPAC name of 2-(1,1,2,2,2-pentadeuterioethyl)-1-[2-[10-(3-pyridin-4-ylphenyl)anthracen-9-yl]phenyl]benzimidazole (CID 169070441) is 2-(1,1,2,2,2-pentadeuterioethyl)-1-[2-[10-(3-pyridin-4-ylphenyl)anthracen-9-yl]phenyl]benzimidazole.

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

The canonical SMILES for 2-(1,1,2,2,2-pentadeuterioethyl)-1-[2-[10-(3-pyridin-4-ylphenyl)anthracen-9-yl]phenyl]benzimidazole is [2H]C([2H])([2H])C([2H])([2H])c1nc2ccccc2n1-c1ccccc1-c1c2ccccc2c(-c2cccc(-c3ccncc3)c2)c2ccccc12.

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

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

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

2-(1,1,2,2,2-pentadeuterioethyl)-1-[2-[10-(3-pyridin-4-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-[2-[10-(3-pyridin-4-ylphenyl)anthracen-9-yl]phenyl]benzimidazole is sourced from PubChem (CID 169070441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).