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

C41H30N2 — CID 169070062

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

2-ethyl-1-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole (PubChem CID 169070062) has the molecular formula C41H30N2 and a molecular weight of 563.78 g/mol. Its IUPAC name is 2-ethyl-1-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole.

Molecular Properties

• Compound Name: 2-ethyl-1-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole
• PubChem CID: 169070062
• Molecular Formula: C41H30N2
• Molecular Weight: 563.78 g/mol
• Exact Mass: 563.32
• IUPAC Name: 2-ethyl-1-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4ccccc4-n4c(CC)nc5ccccc54)c4c([2H])c([2H])c([2H])c([2H])c34)c2)c([2H])c1[2H]
• InChI: InChI=1S/C41H30N2/c1-2-39-42-36-24-11-13-26-38(36)43(39)37-25-12-10-23-35(37)41-33-21-8-6-19-31(33)40(32-20-7-9-22-34(32)41)30-18-14-17-29(27-30)28-15-4-3-5-16-28/h3-27H,2H2,1H3/i3D,4D,5D,6D,7D,8D,9D,15D,16D,19D,20D,21D,22D
• InChIKey: DDTOUBFSLFVFAW-LOFYNQRASA-N
• XLogP: 10.90
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.78
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 2-ethyl-1-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole?

The IUPAC name of 2-ethyl-1-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole (CID 169070062) is 2-ethyl-1-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole.

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

The canonical SMILES for 2-ethyl-1-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4ccccc4-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-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole?

The InChIKey is DDTOUBFSLFVFAW-LOFYNQRASA-N. The full InChI is InChI=1S/C41H30N2/c1-2-39-42-36-24-11-13-26-38(36)43(39)37-25-12-10-23-35(37)41-33-21-8-6-19-31(33)40(32-20-7-9-22-34(32)41)30-18-14-17-29(27-30)28-15-4-3-5-16-28/h3-27H,2H2,1H3/i3D,4D,5D,6D,7D,8D,9D,15D,16D,19D,20D,21D,22D.

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

2-ethyl-1-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole has a molecular weight of 563.78 g/mol, XLogP of 10.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-1-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole is sourced from PubChem (CID 169070062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).