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

C47H34N2 — CID 169072023

About 1-[2-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]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-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole (PubChem CID 169072023) has the molecular formula C47H34N2 and a molecular weight of 644.91 g/mol. Its IUPAC name is 1-[2-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]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-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
• PubChem CID: 169072023
• Molecular Formula: C47H34N2
• Molecular Weight: 644.91 g/mol
• Exact Mass: 644.39
• IUPAC Name: 1-[2-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4ccc(-c5ccccc5-n5c(C([2H])([2H])C([2H])([2H])[2H])nc6ccccc65)cc4)c4c([2H])c([2H])c([2H])c([2H])c34)cc2)c([2H])c1[2H]
• InChI: InChI=1S/C47H34N2/c1-2-45-48-42-21-11-13-23-44(42)49(45)43-22-12-10-16-37(43)34-26-30-36(31-27-34)47-40-19-8-6-17-38(40)46(39-18-7-9-20-41(39)47)35-28-24-33(25-29-35)32-14-4-3-5-15-32/h3-31H,2H2,1H3/i1D3,2D2,3D,4D,5D,6D,7D,8D,9D,14D,15D,17D,18D,19D,20D
• InChIKey: LXJVZWKPJJQNNJ-SBGRBYIKSA-N
• XLogP: 12.56
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.91
LogP ≤ 5	12.56
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-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]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-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole (CID 169072023) is 1-[2-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]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-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]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-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole is [2H]c1c([2H])c([2H])c(-c2ccc(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4ccc(-c5ccccc5-n5c(C([2H])([2H])C([2H])([2H])[2H])nc6ccccc65)cc4)c4c([2H])c([2H])c([2H])c([2H])c34)cc2)c([2H])c1[2H].

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

The InChIKey is LXJVZWKPJJQNNJ-SBGRBYIKSA-N. The full InChI is InChI=1S/C47H34N2/c1-2-45-48-42-21-11-13-23-44(42)49(45)43-22-12-10-16-37(43)34-26-30-36(31-27-34)47-40-19-8-6-17-38(40)46(39-18-7-9-20-41(39)47)35-28-24-33(25-29-35)32-14-4-3-5-15-32/h3-31H,2H2,1H3/i1D3,2D2,3D,4D,5D,6D,7D,8D,9D,14D,15D,17D,18D,19D,20D.

What are the key properties of 1-[2-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]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-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole has a molecular weight of 644.91 g/mol, XLogP of 12.56, 7 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-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole is sourced from PubChem (CID 169072023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).