2-(2,3,4,5,6-pentadeuteriophenyl)-1-[4-(10-phenylanthracen-9-yl)phenyl]benzimidazole

C39H26N2 — CID 169070140

About 2-(2,3,4,5,6-pentadeuteriophenyl)-1-[4-(10-phenylanthracen-9-yl)phenyl]benzimidazole

2-(2,3,4,5,6-pentadeuteriophenyl)-1-[4-(10-phenylanthracen-9-yl)phenyl]benzimidazole (PubChem CID 169070140) has the molecular formula C39H26N2 and a molecular weight of 527.68 g/mol. Its IUPAC name is 2-(2,3,4,5,6-pentadeuteriophenyl)-1-[4-(10-phenylanthracen-9-yl)phenyl]benzimidazole.

Molecular Properties

• Compound Name: 2-(2,3,4,5,6-pentadeuteriophenyl)-1-[4-(10-phenylanthracen-9-yl)phenyl]benzimidazole
• PubChem CID: 169070140
• Molecular Formula: C39H26N2
• Molecular Weight: 527.68 g/mol
• Exact Mass: 527.24
• IUPAC Name: 2-(2,3,4,5,6-pentadeuteriophenyl)-1-[4-(10-phenylanthracen-9-yl)phenyl]benzimidazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc3ccccc3n2-c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cc2)c([2H])c1[2H]
• InChI: InChI=1S/C39H26N2/c1-3-13-27(14-4-1)37-31-17-7-9-19-33(31)38(34-20-10-8-18-32(34)37)28-23-25-30(26-24-28)41-36-22-12-11-21-35(36)40-39(41)29-15-5-2-6-16-29/h1-26H/i2D,5D,6D,15D,16D
• InChIKey: QCIDTBAAKYOHBZ-KLZHWEBPSA-N
• XLogP: 10.33
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.68
LogP ≤ 5	10.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5,6-pentadeuteriophenyl)-1-[4-(10-phenylanthracen-9-yl)phenyl]benzimidazole?

The IUPAC name of 2-(2,3,4,5,6-pentadeuteriophenyl)-1-[4-(10-phenylanthracen-9-yl)phenyl]benzimidazole (CID 169070140) is 2-(2,3,4,5,6-pentadeuteriophenyl)-1-[4-(10-phenylanthracen-9-yl)phenyl]benzimidazole.

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

The canonical SMILES for 2-(2,3,4,5,6-pentadeuteriophenyl)-1-[4-(10-phenylanthracen-9-yl)phenyl]benzimidazole is [2H]c1c([2H])c([2H])c(-c2nc3ccccc3n2-c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cc2)c([2H])c1[2H].

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

The InChIKey is QCIDTBAAKYOHBZ-KLZHWEBPSA-N. The full InChI is InChI=1S/C39H26N2/c1-3-13-27(14-4-1)37-31-17-7-9-19-33(31)38(34-20-10-8-18-32(34)37)28-23-25-30(26-24-28)41-36-22-12-11-21-35(36)40-39(41)29-15-5-2-6-16-29/h1-26H/i2D,5D,6D,15D,16D.

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

2-(2,3,4,5,6-pentadeuteriophenyl)-1-[4-(10-phenylanthracen-9-yl)phenyl]benzimidazole has a molecular weight of 527.68 g/mol, XLogP of 10.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3,4,5,6-pentadeuteriophenyl)-1-[4-(10-phenylanthracen-9-yl)phenyl]benzimidazole is sourced from PubChem (CID 169070140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).