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

C41H30N2 — CID 169071540

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

2-(1,1,2,2,2-pentadeuterioethyl)-1-[2-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]benzimidazole (PubChem CID 169071540) has the molecular formula C41H30N2 and a molecular weight of 560.77 g/mol. Its IUPAC name is 2-(1,1,2,2,2-pentadeuterioethyl)-1-[2-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]benzimidazole.

Molecular Properties

• Compound Name: 2-(1,1,2,2,2-pentadeuterioethyl)-1-[2-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]benzimidazole
• PubChem CID: 169071540
• Molecular Formula: C41H30N2
• Molecular Weight: 560.77 g/mol
• Exact Mass: 560.30
• IUPAC Name: 2-(1,1,2,2,2-pentadeuterioethyl)-1-[2-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]benzimidazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3ccc(-c4ccccc4-n4c(C([2H])([2H])C([2H])([2H])[2H])nc5ccccc54)cc3)c3ccccc23)c([2H])c1[2H]
• InChI: InChI=1S/C41H30N2/c1-2-39-42-36-21-11-13-23-38(36)43(39)37-22-12-10-16-31(37)28-24-26-30(27-25-28)41-34-19-8-6-17-32(34)40(29-14-4-3-5-15-29)33-18-7-9-20-35(33)41/h3-27H,2H2,1H3/i1D3,2D2,3D,4D,5D,14D,15D
• InChIKey: PUBLHJDADXOGSJ-RFHGIHKXSA-N
• XLogP: 10.90
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.77
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-(1,1,2,2,2-pentadeuterioethyl)-1-[2-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]benzimidazole?

The IUPAC name of 2-(1,1,2,2,2-pentadeuterioethyl)-1-[2-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]benzimidazole (CID 169071540) is 2-(1,1,2,2,2-pentadeuterioethyl)-1-[2-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]benzimidazole.

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

The canonical SMILES for 2-(1,1,2,2,2-pentadeuterioethyl)-1-[2-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]benzimidazole is [2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3ccc(-c4ccccc4-n4c(C([2H])([2H])C([2H])([2H])[2H])nc5ccccc54)cc3)c3ccccc23)c([2H])c1[2H].

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

The InChIKey is PUBLHJDADXOGSJ-RFHGIHKXSA-N. The full InChI is InChI=1S/C41H30N2/c1-2-39-42-36-21-11-13-23-38(36)43(39)37-22-12-10-16-31(37)28-24-26-30(27-25-28)41-34-19-8-6-17-32(34)40(29-14-4-3-5-15-29)33-18-7-9-20-35(33)41/h3-27H,2H2,1H3/i1D3,2D2,3D,4D,5D,14D,15D.

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

2-(1,1,2,2,2-pentadeuterioethyl)-1-[2-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]benzimidazole has a molecular weight of 560.77 g/mol, XLogP of 10.90, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,1,2,2,2-pentadeuterioethyl)-1-[2-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]benzimidazole is sourced from PubChem (CID 169071540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).