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

C53H38N2 — CID 169071897

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

1-[2-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole (PubChem CID 169071897) has the molecular formula C53H38N2 and a molecular weight of 715.98 g/mol. Its IUPAC name is 1-[2-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole.

Molecular Properties

• Compound Name: 1-[2-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
• PubChem CID: 169071897
• Molecular Formula: C53H38N2
• Molecular Weight: 715.98 g/mol
• Exact Mass: 715.39
• IUPAC Name: 1-[2-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4ccccc4-n4c(C([2H])([2H])C([2H])([2H])[2H])nc5ccccc54)cc3)c2c1[2H]
• InChI: InChI=1S/C53H38N2/c1-2-51-54-48-26-14-16-28-50(48)55(51)49-27-15-13-21-43(49)38-29-31-39(32-30-38)52-44-22-9-11-24-46(44)53(47-25-12-10-23-45(47)52)42-34-40(36-17-5-3-6-18-36)33-41(35-42)37-19-7-4-8-20-37/h3-35H,2H2,1H3/i1D3,2D2,9D,10D,11D,12D,22D,23D,24D,25D
• InChIKey: RTPFTJNYCRLCEU-HJEVFUBISA-N
• XLogP: 14.23
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.98
LogP ≤ 5	14.23
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 1-[2-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole?

The IUPAC name of 1-[2-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole (CID 169071897) is 1-[2-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole.

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

The canonical SMILES for 1-[2-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole is [2H]c1c([2H])c([2H])c2c(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4ccccc4-n4c(C([2H])([2H])C([2H])([2H])[2H])nc5ccccc54)cc3)c2c1[2H].

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

The InChIKey is RTPFTJNYCRLCEU-HJEVFUBISA-N. The full InChI is InChI=1S/C53H38N2/c1-2-51-54-48-26-14-16-28-50(48)55(51)49-27-15-13-21-43(49)38-29-31-39(32-30-38)52-44-22-9-11-24-46(44)53(47-25-12-10-23-45(47)52)42-34-40(36-17-5-3-6-18-36)33-41(35-42)37-19-7-4-8-20-37/h3-35H,2H2,1H3/i1D3,2D2,9D,10D,11D,12D,22D,23D,24D,25D.

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

1-[2-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole has a molecular weight of 715.98 g/mol, XLogP of 14.23, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole is sourced from PubChem (CID 169071897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).