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

C41H30N2 — CID 169071912

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

2-ethyl-1-[1,2,3,4,5,6,7,8-octadeuterio-10-(3,5-diphenylphenyl)anthracen-9-yl]benzimidazole (PubChem CID 169071912) has the molecular formula C41H30N2 and a molecular weight of 558.75 g/mol. Its IUPAC name is 2-ethyl-1-[1,2,3,4,5,6,7,8-octadeuterio-10-(3,5-diphenylphenyl)anthracen-9-yl]benzimidazole.

Molecular Properties

• Compound Name: 2-ethyl-1-[1,2,3,4,5,6,7,8-octadeuterio-10-(3,5-diphenylphenyl)anthracen-9-yl]benzimidazole
• PubChem CID: 169071912
• Molecular Formula: C41H30N2
• Molecular Weight: 558.75 g/mol
• Exact Mass: 558.29
• IUPAC Name: 2-ethyl-1-[1,2,3,4,5,6,7,8-octadeuterio-10-(3,5-diphenylphenyl)anthracen-9-yl]benzimidazole
• SMILES: [2H]c1c([2H])c([2H])c2c(-n3c(CC)nc4ccccc43)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c2c1[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/i9D,10D,11D,12D,19D,20D,21D,22D
• InChIKey: BSFILELCZJZLPJ-RTOUBOGYSA-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	558.75
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-[1,2,3,4,5,6,7,8-octadeuterio-10-(3,5-diphenylphenyl)anthracen-9-yl]benzimidazole?

The IUPAC name of 2-ethyl-1-[1,2,3,4,5,6,7,8-octadeuterio-10-(3,5-diphenylphenyl)anthracen-9-yl]benzimidazole (CID 169071912) is 2-ethyl-1-[1,2,3,4,5,6,7,8-octadeuterio-10-(3,5-diphenylphenyl)anthracen-9-yl]benzimidazole.

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

The canonical SMILES for 2-ethyl-1-[1,2,3,4,5,6,7,8-octadeuterio-10-(3,5-diphenylphenyl)anthracen-9-yl]benzimidazole is [2H]c1c([2H])c([2H])c2c(-n3c(CC)nc4ccccc43)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c2c1[2H].

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

The InChIKey is BSFILELCZJZLPJ-RTOUBOGYSA-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/i9D,10D,11D,12D,19D,20D,21D,22D.

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

2-ethyl-1-[1,2,3,4,5,6,7,8-octadeuterio-10-(3,5-diphenylphenyl)anthracen-9-yl]benzimidazole has a molecular weight of 558.75 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-[1,2,3,4,5,6,7,8-octadeuterio-10-(3,5-diphenylphenyl)anthracen-9-yl]benzimidazole is sourced from PubChem (CID 169071912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).