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

C40H28N2 — CID 169071718

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

1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-2-(trideuteriomethyl)benzimidazole (PubChem CID 169071718) has the molecular formula C40H28N2 and a molecular weight of 552.78 g/mol. Its IUPAC name is 1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-2-(trideuteriomethyl)benzimidazole.

Molecular Properties

• Compound Name: 1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-2-(trideuteriomethyl)benzimidazole
• PubChem CID: 169071718
• Molecular Formula: C40H28N2
• Molecular Weight: 552.78 g/mol
• Exact Mass: 552.33
• IUPAC Name: 1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-2-(trideuteriomethyl)benzimidazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4cccc(-n5c(C([2H])([2H])[2H])nc6ccccc65)c4)c4c([2H])c([2H])c([2H])c([2H])c34)cc2)c([2H])c1[2H]
• InChI: InChI=1S/C40H28N2/c1-27-41-37-20-9-10-21-38(37)42(27)32-15-11-14-31(26-32)40-35-18-7-5-16-33(35)39(34-17-6-8-19-36(34)40)30-24-22-29(23-25-30)28-12-3-2-4-13-28/h2-26H,1H3/i1D3,2D,3D,4D,5D,6D,7D,8D,12D,13D,16D,17D,18D,19D
• InChIKey: BQTPCVRUQHGHNK-IMCOBALSSA-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	552.78
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-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-2-(trideuteriomethyl)benzimidazole?

The IUPAC name of 1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-2-(trideuteriomethyl)benzimidazole (CID 169071718) is 1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-2-(trideuteriomethyl)benzimidazole.

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

The canonical SMILES for 1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-2-(trideuteriomethyl)benzimidazole is [2H]c1c([2H])c([2H])c(-c2ccc(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4cccc(-n5c(C([2H])([2H])[2H])nc6ccccc65)c4)c4c([2H])c([2H])c([2H])c([2H])c34)cc2)c([2H])c1[2H].

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

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

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

1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-2-(trideuteriomethyl)benzimidazole has a molecular weight of 552.78 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-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-2-(trideuteriomethyl)benzimidazole is sourced from PubChem (CID 169071718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).