2-[6-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-3,3-bis(trideuteriomethyl)-2H-indol-1-yl]-1,3-benzoxazole

C48H37N4O2+ — CID 167345911

About 2-[6-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-3,3-bis(trideuteriomethyl)-2H-indol-1-yl]-1,3-benzoxazole

2-[6-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-3,3-bis(trideuteriomethyl)-2H-indol-1-yl]-1,3-benzoxazole (PubChem CID 167345911) has the molecular formula C48H37N4O2+ and a molecular weight of 716.94 g/mol. Its IUPAC name is 2-[6-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-3,3-bis(trideuteriomethyl)-2H-indol-1-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[6-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-3,3-bis(trideuteriomethyl)-2H-indol-1-yl]-1,3-benzoxazole
• PubChem CID: 167345911
• Molecular Formula: C48H37N4O2+
• Molecular Weight: 716.94 g/mol
• Exact Mass: 716.39
• IUPAC Name: 2-[6-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-3,3-bis(trideuteriomethyl)-2H-indol-1-yl]-1,3-benzoxazole
• SMILES: [2H]c1cc([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2cn(-c3cccc(Oc4ccc5c(c4)N(c4nc6ccccc6o4)CC5(C([2H])([2H])[2H])C([2H])([2H])[2H])c3)c3ccccc32)c1[2H]
• InChI: InChI=1S/C48H37N4O2/c1-48(2)31-50(47-49-41-23-9-12-26-45(41)54-47)44-30-37(27-28-40(44)48)53-36-20-13-19-35(29-36)51-32-52(43-25-11-10-24-42(43)51)46-38(33-15-5-3-6-16-33)21-14-22-39(46)34-17-7-4-8-18-34/h3-30,32H,31H2,1-2H3/q+1/i1D3,2D3,3D,5D,6D,7D,8D,15D,16D,17D,18D
• InChIKey: LEYKRJMQRXJNEG-SNCOXTSMSA-N
• XLogP: 11.60
• TPSA: 47.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.94
LogP ≤ 5	11.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-3,3-bis(trideuteriomethyl)-2H-indol-1-yl]-1,3-benzoxazole?

The IUPAC name of 2-[6-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-3,3-bis(trideuteriomethyl)-2H-indol-1-yl]-1,3-benzoxazole (CID 167345911) is 2-[6-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-3,3-bis(trideuteriomethyl)-2H-indol-1-yl]-1,3-benzoxazole.

What is the SMILES notation for 2-[6-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-3,3-bis(trideuteriomethyl)-2H-indol-1-yl]-1,3-benzoxazole?

The canonical SMILES for 2-[6-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-3,3-bis(trideuteriomethyl)-2H-indol-1-yl]-1,3-benzoxazole is [2H]c1cc([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2cn(-c3cccc(Oc4ccc5c(c4)N(c4nc6ccccc6o4)CC5(C([2H])([2H])[2H])C([2H])([2H])[2H])c3)c3ccccc32)c1[2H].

What is the InChIKey of 2-[6-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-3,3-bis(trideuteriomethyl)-2H-indol-1-yl]-1,3-benzoxazole?

The InChIKey is LEYKRJMQRXJNEG-SNCOXTSMSA-N. The full InChI is InChI=1S/C48H37N4O2/c1-48(2)31-50(47-49-41-23-9-12-26-45(41)54-47)44-30-37(27-28-40(44)48)53-36-20-13-19-35(29-36)51-32-52(43-25-11-10-24-42(43)51)46-38(33-15-5-3-6-16-33)21-14-22-39(46)34-17-7-4-8-18-34/h3-30,32H,31H2,1-2H3/q+1/i1D3,2D3,3D,5D,6D,7D,8D,15D,16D,17D,18D.

What are the key properties of 2-[6-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-3,3-bis(trideuteriomethyl)-2H-indol-1-yl]-1,3-benzoxazole?

2-[6-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-3,3-bis(trideuteriomethyl)-2H-indol-1-yl]-1,3-benzoxazole has a molecular weight of 716.94 g/mol, XLogP of 11.60, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-3,3-bis(trideuteriomethyl)-2H-indol-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 167345911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).