1-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole

C43H28N2 — CID 169070408

About 1-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole

1-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole (PubChem CID 169070408) has the molecular formula C43H28N2 and a molecular weight of 585.79 g/mol. Its IUPAC name is 1-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole.

Molecular Properties

• Compound Name: 1-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
• PubChem CID: 169070408
• Molecular Formula: C43H28N2
• Molecular Weight: 585.79 g/mol
• Exact Mass: 585.31
• IUPAC Name: 1-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc3ccccc3n2-c2ccc(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4cccc5ccccc45)c4c([2H])c([2H])c([2H])c([2H])c34)cc2)c([2H])c1[2H]
• InChI: InChI=1S/C43H28N2/c1-2-14-31(15-3-1)43-44-39-23-10-11-24-40(39)45(43)32-27-25-30(26-28-32)41-35-18-6-8-20-37(35)42(38-21-9-7-19-36(38)41)34-22-12-16-29-13-4-5-17-33(29)34/h1-28H/i1D,2D,3D,6D,7D,8D,9D,14D,15D,18D,19D,20D,21D
• InChIKey: DWKMWJREKPXAOY-UBMYHBGDSA-N
• XLogP: 11.49
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.79
LogP ≤ 5	11.49
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-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole?

The IUPAC name of 1-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole (CID 169070408) is 1-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole.

What is the SMILES notation for 1-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole?

The canonical SMILES for 1-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole is [2H]c1c([2H])c([2H])c(-c2nc3ccccc3n2-c2ccc(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4cccc5ccccc45)c4c([2H])c([2H])c([2H])c([2H])c34)cc2)c([2H])c1[2H].

What is the InChIKey of 1-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole?

The InChIKey is DWKMWJREKPXAOY-UBMYHBGDSA-N. The full InChI is InChI=1S/C43H28N2/c1-2-14-31(15-3-1)43-44-39-23-10-11-24-40(39)45(43)32-27-25-30(26-28-32)41-35-18-6-8-20-37(35)42(38-21-9-7-19-36(38)41)34-22-12-16-29-13-4-5-17-33(29)34/h1-28H/i1D,2D,3D,6D,7D,8D,9D,14D,15D,18D,19D,20D,21D.

What are the key properties of 1-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole?

1-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole has a molecular weight of 585.79 g/mol, XLogP of 11.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole is sourced from PubChem (CID 169070408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).