1-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole

C41H30N2 — CID 169071182

About 1-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole

1-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole (PubChem CID 169071182) has the molecular formula C41H30N2 and a molecular weight of 573.85 g/mol. Its IUPAC name is 1-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole.

Molecular Properties

• Compound Name: 1-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
• PubChem CID: 169071182
• Molecular Formula: C41H30N2
• Molecular Weight: 573.85 g/mol
• Exact Mass: 573.39
• IUPAC Name: 1-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])cc(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-n4c(C([2H])([2H])C([2H])([2H])[2H])nc5ccccc54)c4c([2H])c([2H])c([2H])c([2H])c34)c2)c([2H])c1[2H]
• InChI: InChI=1S/C41H30N2/c1-2-39-42-37-23-13-14-24-38(37)43(39)41-35-21-11-9-19-33(35)40(34-20-10-12-22-36(34)41)32-26-30(28-15-5-3-6-16-28)25-31(27-32)29-17-7-4-8-18-29/h3-27H,2H2,1H3/i1D3,2D2,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,15D,16D,17D,18D,19D,20D,21D,22D
• InChIKey: BSFILELCZJZLPJ-JZWAXRNASA-N
• XLogP: 10.90
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.85
LogP ≤ 5	10.90
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-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole?

The IUPAC name of 1-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole (CID 169071182) is 1-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole.

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

The canonical SMILES for 1-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole is [2H]c1c([2H])c([2H])c(-c2cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])cc(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-n4c(C([2H])([2H])C([2H])([2H])[2H])nc5ccccc54)c4c([2H])c([2H])c([2H])c([2H])c34)c2)c([2H])c1[2H].

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

The InChIKey is BSFILELCZJZLPJ-JZWAXRNASA-N. The full InChI is InChI=1S/C41H30N2/c1-2-39-42-37-23-13-14-24-38(37)43(39)41-35-21-11-9-19-33(35)40(34-20-10-12-22-36(34)41)32-26-30(28-15-5-3-6-16-28)25-31(27-32)29-17-7-4-8-18-29/h3-27H,2H2,1H3/i1D3,2D2,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,15D,16D,17D,18D,19D,20D,21D,22D.

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

1-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole has a molecular weight of 573.85 g/mol, XLogP of 10.90, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole is sourced from PubChem (CID 169071182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).