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

C47H34N2 — CID 169071794

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

2-(1,1,2,2,2-pentadeuterioethyl)-1-[3-[3-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]phenyl]benzimidazole (PubChem CID 169071794) has the molecular formula C47H34N2 and a molecular weight of 636.86 g/mol. Its IUPAC name is 2-(1,1,2,2,2-pentadeuterioethyl)-1-[3-[3-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]phenyl]benzimidazole.

Molecular Properties

• Compound Name: 2-(1,1,2,2,2-pentadeuterioethyl)-1-[3-[3-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]phenyl]benzimidazole
• PubChem CID: 169071794
• Molecular Formula: C47H34N2
• Molecular Weight: 636.86 g/mol
• Exact Mass: 636.33
• IUPAC Name: 2-(1,1,2,2,2-pentadeuterioethyl)-1-[3-[3-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]phenyl]benzimidazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc(-c3c4ccccc4c(-c4cccc(-c5cccc(-n6c(C([2H])([2H])C([2H])([2H])[2H])nc7ccccc76)c5)c4)c4ccccc34)cc2)c([2H])c1[2H]
• InChI: InChI=1S/C47H34N2/c1-2-45-48-43-24-10-11-25-44(43)49(45)38-19-13-17-36(31-38)35-16-12-18-37(30-35)47-41-22-8-6-20-39(41)46(40-21-7-9-23-42(40)47)34-28-26-33(27-29-34)32-14-4-3-5-15-32/h3-31H,2H2,1H3/i1D3,2D2,3D,4D,5D,14D,15D
• InChIKey: RYFNAMWJWIYCKN-RFHGIHKXSA-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	636.86
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 2-(1,1,2,2,2-pentadeuterioethyl)-1-[3-[3-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]phenyl]benzimidazole?

The IUPAC name of 2-(1,1,2,2,2-pentadeuterioethyl)-1-[3-[3-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]phenyl]benzimidazole (CID 169071794) is 2-(1,1,2,2,2-pentadeuterioethyl)-1-[3-[3-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]phenyl]benzimidazole.

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

The canonical SMILES for 2-(1,1,2,2,2-pentadeuterioethyl)-1-[3-[3-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]phenyl]benzimidazole is [2H]c1c([2H])c([2H])c(-c2ccc(-c3c4ccccc4c(-c4cccc(-c5cccc(-n6c(C([2H])([2H])C([2H])([2H])[2H])nc7ccccc76)c5)c4)c4ccccc34)cc2)c([2H])c1[2H].

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

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

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

2-(1,1,2,2,2-pentadeuterioethyl)-1-[3-[3-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]phenyl]benzimidazole has a molecular weight of 636.86 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 2-(1,1,2,2,2-pentadeuterioethyl)-1-[3-[3-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]phenyl]benzimidazole is sourced from PubChem (CID 169071794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).