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

C47H30N2 — CID 169070496

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

2-(2,3,4,5,6-pentadeuteriophenyl)-1-[2-(10-phenanthren-9-ylanthracen-9-yl)phenyl]benzimidazole (PubChem CID 169070496) has the molecular formula C47H30N2 and a molecular weight of 627.80 g/mol. Its IUPAC name is 2-(2,3,4,5,6-pentadeuteriophenyl)-1-[2-(10-phenanthren-9-ylanthracen-9-yl)phenyl]benzimidazole.

Molecular Properties

• Compound Name: 2-(2,3,4,5,6-pentadeuteriophenyl)-1-[2-(10-phenanthren-9-ylanthracen-9-yl)phenyl]benzimidazole
• PubChem CID: 169070496
• Molecular Formula: C47H30N2
• Molecular Weight: 627.80 g/mol
• Exact Mass: 627.27
• IUPAC Name: 2-(2,3,4,5,6-pentadeuteriophenyl)-1-[2-(10-phenanthren-9-ylanthracen-9-yl)phenyl]benzimidazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc3ccccc3n2-c2ccccc2-c2c3ccccc3c(-c3cc4ccccc4c4ccccc34)c3ccccc23)c([2H])c1[2H]
• InChI: InChI=1S/C47H30N2/c1-2-16-31(17-3-1)47-48-42-27-13-15-29-44(42)49(47)43-28-14-12-26-40(43)45-36-22-8-10-24-38(36)46(39-25-11-9-23-37(39)45)41-30-32-18-4-5-19-33(32)34-20-6-7-21-35(34)41/h1-30H/i1D,2D,3D,16D,17D
• InChIKey: ANWXKJJOHRVWHF-BDNQOSTESA-N
• XLogP: 12.64
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.80
LogP ≤ 5	12.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-(2,3,4,5,6-pentadeuteriophenyl)-1-[2-(10-phenanthren-9-ylanthracen-9-yl)phenyl]benzimidazole (CID 169070496) is 2-(2,3,4,5,6-pentadeuteriophenyl)-1-[2-(10-phenanthren-9-ylanthracen-9-yl)phenyl]benzimidazole.

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

The canonical SMILES for 2-(2,3,4,5,6-pentadeuteriophenyl)-1-[2-(10-phenanthren-9-ylanthracen-9-yl)phenyl]benzimidazole is [2H]c1c([2H])c([2H])c(-c2nc3ccccc3n2-c2ccccc2-c2c3ccccc3c(-c3cc4ccccc4c4ccccc34)c3ccccc23)c([2H])c1[2H].

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

The InChIKey is ANWXKJJOHRVWHF-BDNQOSTESA-N. The full InChI is InChI=1S/C47H30N2/c1-2-16-31(17-3-1)47-48-42-27-13-15-29-44(42)49(47)43-28-14-12-26-40(43)45-36-22-8-10-24-38(36)46(39-25-11-9-23-37(39)45)41-30-32-18-4-5-19-33(32)34-20-6-7-21-35(34)41/h1-30H/i1D,2D,3D,16D,17D.

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

2-(2,3,4,5,6-pentadeuteriophenyl)-1-[2-(10-phenanthren-9-ylanthracen-9-yl)phenyl]benzimidazole has a molecular weight of 627.80 g/mol, XLogP of 12.64, 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-[2-(10-phenanthren-9-ylanthracen-9-yl)phenyl]benzimidazole is sourced from PubChem (CID 169070496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).