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

C35H26N2 — CID 169071735

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

2-ethyl-1-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]benzimidazole (PubChem CID 169071735) has the molecular formula C35H26N2 and a molecular weight of 487.69 g/mol. Its IUPAC name is 2-ethyl-1-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]benzimidazole.

Molecular Properties

• Compound Name: 2-ethyl-1-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]benzimidazole
• PubChem CID: 169071735
• Molecular Formula: C35H26N2
• Molecular Weight: 487.69 g/mol
• Exact Mass: 487.29
• IUPAC Name: 2-ethyl-1-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]benzimidazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-n4c(CC)nc5ccccc54)c4c([2H])c([2H])c([2H])c([2H])c34)c2)c([2H])c1[2H]
• InChI: InChI=1S/C35H26N2/c1-2-33-36-31-21-10-11-22-32(31)37(33)35-29-19-8-6-17-27(29)34(28-18-7-9-20-30(28)35)26-16-12-15-25(23-26)24-13-4-3-5-14-24/h3-23H,2H2,1H3/i3D,4D,5D,6D,7D,8D,9D,13D,14D,17D,18D,19D,20D
• InChIKey: SQXMZBPPKZLGQT-ORZQDULZSA-N
• XLogP: 9.23
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.69
LogP ≤ 5	9.23
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 2-ethyl-1-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]benzimidazole?

The IUPAC name of 2-ethyl-1-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]benzimidazole (CID 169071735) is 2-ethyl-1-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]benzimidazole.

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

The canonical SMILES for 2-ethyl-1-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]benzimidazole is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-n4c(CC)nc5ccccc54)c4c([2H])c([2H])c([2H])c([2H])c34)c2)c([2H])c1[2H].

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

The InChIKey is SQXMZBPPKZLGQT-ORZQDULZSA-N. The full InChI is InChI=1S/C35H26N2/c1-2-33-36-31-21-10-11-22-32(31)37(33)35-29-19-8-6-17-27(29)34(28-18-7-9-20-30(28)35)26-16-12-15-25(23-26)24-13-4-3-5-14-24/h3-23H,2H2,1H3/i3D,4D,5D,6D,7D,8D,9D,13D,14D,17D,18D,19D,20D.

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

2-ethyl-1-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]benzimidazole has a molecular weight of 487.69 g/mol, XLogP of 9.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-1-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]benzimidazole is sourced from PubChem (CID 169071735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).