1-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]isoquinoline

C46H31N3O — CID 154594887

About 1-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]isoquinoline

1-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]isoquinoline (PubChem CID 154594887) has the molecular formula C46H31N3O and a molecular weight of 651.84 g/mol. Its IUPAC name is 1-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]isoquinoline.

Molecular Properties

• Compound Name: 1-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]isoquinoline
• PubChem CID: 154594887
• Molecular Formula: C46H31N3O
• Molecular Weight: 651.84 g/mol
• Exact Mass: 651.31
• IUPAC Name: 1-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]isoquinoline
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3cccc(Oc4cccc(-c5nccc6ccccc56)c4)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C46H31N3O/c1-3-14-33(15-4-1)41-24-13-25-42(34-16-5-2-6-17-34)46(41)49-32-48(43-26-9-10-27-44(43)49)37-20-12-22-39(31-37)50-38-21-11-19-36(30-38)45-40-23-8-7-18-35(40)28-29-47-45/h1-31H/i1D,2D,3D,4D,5D,6D,14D,15D,16D,17D
• InChIKey: WKQWCRIBQGHJNE-CMXGOFMVSA-N
• XLogP: 11.05
• TPSA: 30.93 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.84
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]isoquinoline (CID 154594887) is 1-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]isoquinoline.

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

The canonical SMILES for 1-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]isoquinoline is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3cccc(Oc4cccc(-c5nccc6ccccc56)c4)c3)c3ccccc32)c([2H])c1[2H].

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

The InChIKey is WKQWCRIBQGHJNE-CMXGOFMVSA-N. The full InChI is InChI=1S/C46H31N3O/c1-3-14-33(15-4-1)41-24-13-25-42(34-16-5-2-6-17-34)46(41)49-32-48(43-26-9-10-27-44(43)49)37-20-12-22-39(31-37)50-38-21-11-19-36(30-38)45-40-23-8-7-18-35(40)28-29-47-45/h1-31H/i1D,2D,3D,4D,5D,6D,14D,15D,16D,17D.

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

1-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]isoquinoline has a molecular weight of 651.84 g/mol, XLogP of 11.05, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]isoquinoline is sourced from PubChem (CID 154594887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).