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

C49H32N2 — CID 169072069

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

1-naphthalen-2-yl-2-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]benzimidazole (PubChem CID 169072069) has the molecular formula C49H32N2 and a molecular weight of 653.84 g/mol. Its IUPAC name is 1-naphthalen-2-yl-2-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]benzimidazole.

Molecular Properties

• Compound Name: 1-naphthalen-2-yl-2-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]benzimidazole
• PubChem CID: 169072069
• Molecular Formula: C49H32N2
• Molecular Weight: 653.84 g/mol
• Exact Mass: 653.29
• IUPAC Name: 1-naphthalen-2-yl-2-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]benzimidazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3ccc(-c4nc5ccccc5n4-c4ccc5ccccc5c4)cc3)c3ccc(-c4ccccc4)cc23)c([2H])c1[2H]
• InChI: InChI=1S/C49H32N2/c1-3-13-33(14-4-1)39-28-30-43-44(32-39)48(35-16-5-2-6-17-35)42-20-10-9-19-41(42)47(43)36-23-25-37(26-24-36)49-50-45-21-11-12-22-46(45)51(49)40-29-27-34-15-7-8-18-38(34)31-40/h1-32H/i2D,5D,6D,16D,17D
• InChIKey: DJFPEVJAKBXLCN-KZKSKIOJSA-N
• XLogP: 13.15
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.84
LogP ≤ 5	13.15
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 1-naphthalen-2-yl-2-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]benzimidazole?

The IUPAC name of 1-naphthalen-2-yl-2-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]benzimidazole (CID 169072069) is 1-naphthalen-2-yl-2-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]benzimidazole.

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

The canonical SMILES for 1-naphthalen-2-yl-2-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]benzimidazole is [2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3ccc(-c4nc5ccccc5n4-c4ccc5ccccc5c4)cc3)c3ccc(-c4ccccc4)cc23)c([2H])c1[2H].

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

The InChIKey is DJFPEVJAKBXLCN-KZKSKIOJSA-N. The full InChI is InChI=1S/C49H32N2/c1-3-13-33(14-4-1)39-28-30-43-44(32-39)48(35-16-5-2-6-17-35)42-20-10-9-19-41(42)47(43)36-23-25-37(26-24-36)49-50-45-21-11-12-22-46(45)51(49)40-29-27-34-15-7-8-18-38(34)31-40/h1-32H/i2D,5D,6D,16D,17D.

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

1-naphthalen-2-yl-2-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]benzimidazole has a molecular weight of 653.84 g/mol, XLogP of 13.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-naphthalen-2-yl-2-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]benzimidazole is sourced from PubChem (CID 169072069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).