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

C40H29N3 — CID 169070710

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

2-(1,1,2,2,2-pentadeuterioethyl)-1-[4-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]phenyl]benzimidazole (PubChem CID 169070710) 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-(3-pyridin-3-ylphenyl)anthracen-9-yl]phenyl]benzimidazole.

Molecular Properties

• Compound Name: 2-(1,1,2,2,2-pentadeuterioethyl)-1-[4-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]phenyl]benzimidazole
• PubChem CID: 169070710
• 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-(3-pyridin-3-ylphenyl)anthracen-9-yl]phenyl]benzimidazole
• SMILES: [2H]C([2H])([2H])C([2H])([2H])c1nc2ccccc2n1-c1ccc(-c2c3ccccc3c(-c3cccc(-c4cccnc4)c3)c3ccccc23)cc1
• InChI: InChI=1S/C40H29N3/c1-2-38-42-36-18-7-8-19-37(36)43(38)31-22-20-27(21-23-31)39-32-14-3-5-16-34(32)40(35-17-6-4-15-33(35)39)29-12-9-11-28(25-29)30-13-10-24-41-26-30/h3-26H,2H2,1H3/i1D3,2D2
• InChIKey: KABHFYKLWLMCCY-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-(3-pyridin-3-ylphenyl)anthracen-9-yl]phenyl]benzimidazole?

The IUPAC name of 2-(1,1,2,2,2-pentadeuterioethyl)-1-[4-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]phenyl]benzimidazole (CID 169070710) is 2-(1,1,2,2,2-pentadeuterioethyl)-1-[4-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]phenyl]benzimidazole.

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

The canonical SMILES for 2-(1,1,2,2,2-pentadeuterioethyl)-1-[4-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]phenyl]benzimidazole is [2H]C([2H])([2H])C([2H])([2H])c1nc2ccccc2n1-c1ccc(-c2c3ccccc3c(-c3cccc(-c4cccnc4)c3)c3ccccc23)cc1.

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

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

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

2-(1,1,2,2,2-pentadeuterioethyl)-1-[4-[10-(3-pyridin-3-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-(3-pyridin-3-ylphenyl)anthracen-9-yl]phenyl]benzimidazole is sourced from PubChem (CID 169070710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).