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

C40H28N2 — CID 169070423

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

1-[2-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-2-(trideuteriomethyl)benzimidazole (PubChem CID 169070423) has the molecular formula C40H28N2 and a molecular weight of 544.73 g/mol. Its IUPAC name is 1-[2-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-2-(trideuteriomethyl)benzimidazole.

Molecular Properties

• Compound Name: 1-[2-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-2-(trideuteriomethyl)benzimidazole
• PubChem CID: 169070423
• Molecular Formula: C40H28N2
• Molecular Weight: 544.73 g/mol
• Exact Mass: 544.28
• IUPAC Name: 1-[2-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-2-(trideuteriomethyl)benzimidazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccccc2-c2c3ccccc3c(-c3ccccc3-n3c(C([2H])([2H])[2H])nc4ccccc43)c3ccccc23)c([2H])c1[2H]
• InChI: InChI=1S/C40H28N2/c1-27-41-36-24-12-14-26-38(36)42(27)37-25-13-11-23-35(37)40-33-21-9-7-19-31(33)39(32-20-8-10-22-34(32)40)30-18-6-5-17-29(30)28-15-3-2-4-16-28/h2-26H,1H3/i1D3,2D,3D,4D,15D,16D
• InChIKey: AKQLAAHPFVVSJF-BZBACSDCSA-N
• XLogP: 10.64
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.73
LogP ≤ 5	10.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[2-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-2-(trideuteriomethyl)benzimidazole (CID 169070423) is 1-[2-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-2-(trideuteriomethyl)benzimidazole.

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

The canonical SMILES for 1-[2-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-2-(trideuteriomethyl)benzimidazole is [2H]c1c([2H])c([2H])c(-c2ccccc2-c2c3ccccc3c(-c3ccccc3-n3c(C([2H])([2H])[2H])nc4ccccc43)c3ccccc23)c([2H])c1[2H].

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

The InChIKey is AKQLAAHPFVVSJF-BZBACSDCSA-N. The full InChI is InChI=1S/C40H28N2/c1-27-41-36-24-12-14-26-38(36)42(27)37-25-13-11-23-35(37)40-33-21-9-7-19-31(33)39(32-20-8-10-22-34(32)40)30-18-6-5-17-29(30)28-15-3-2-4-16-28/h2-26H,1H3/i1D3,2D,3D,4D,15D,16D.

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

1-[2-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-2-(trideuteriomethyl)benzimidazole has a molecular weight of 544.73 g/mol, XLogP of 10.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-2-(trideuteriomethyl)benzimidazole is sourced from PubChem (CID 169070423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).