8-[1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-3-methyl-5-phenylbenzimidazol-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine

C38H36N3O+ — CID 159015749

About 8-[1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-3-methyl-5-phenylbenzimidazol-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine

8-[1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-3-methyl-5-phenylbenzimidazol-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine (PubChem CID 159015749) has the molecular formula C38H36N3O+ and a molecular weight of 558.77 g/mol. Its IUPAC name is 8-[1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-3-methyl-5-phenylbenzimidazol-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 8-[1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-3-methyl-5-phenylbenzimidazol-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 159015749
• Molecular Formula: C38H36N3O+
• Molecular Weight: 558.77 g/mol
• Exact Mass: 558.34
• IUPAC Name: 8-[1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-3-methyl-5-phenylbenzimidazol-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
• SMILES: [2H]C([2H])([2H])C([2H])(C)c1cccc(C([2H])(C)C([2H])([2H])[2H])c1-[n+]1c(-c2c(C)ccc3c2oc2ncccc23)n(C)c2cc(-c3ccccc3)ccc21
• InChI: InChI=1S/C38H36N3O/c1-23(2)28-14-10-15-29(24(3)4)35(28)41-32-20-18-27(26-12-8-7-9-13-26)22-33(32)40(6)38(41)34-25(5)17-19-30-31-16-11-21-39-37(31)42-36(30)34/h7-24H,1-6H3/q+1/i1D3,3D3,23D,24D
• InChIKey: QTBXOWXWEHCWIK-CIRJAAFYSA-N
• XLogP: 9.64
• TPSA: 34.84 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.77
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-3-methyl-5-phenylbenzimidazol-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 8-[1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-3-methyl-5-phenylbenzimidazol-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine (CID 159015749) is 8-[1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-3-methyl-5-phenylbenzimidazol-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 8-[1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-3-methyl-5-phenylbenzimidazol-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 8-[1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-3-methyl-5-phenylbenzimidazol-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine is [2H]C([2H])([2H])C([2H])(C)c1cccc(C([2H])(C)C([2H])([2H])[2H])c1-[n+]1c(-c2c(C)ccc3c2oc2ncccc23)n(C)c2cc(-c3ccccc3)ccc21.

What is the InChIKey of 8-[1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-3-methyl-5-phenylbenzimidazol-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine?

The InChIKey is QTBXOWXWEHCWIK-CIRJAAFYSA-N. The full InChI is InChI=1S/C38H36N3O/c1-23(2)28-14-10-15-29(24(3)4)35(28)41-32-20-18-27(26-12-8-7-9-13-26)22-33(32)40(6)38(41)34-25(5)17-19-30-31-16-11-21-39-37(31)42-36(30)34/h7-24H,1-6H3/q+1/i1D3,3D3,23D,24D.

What are the key properties of 8-[1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-3-methyl-5-phenylbenzimidazol-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine?

8-[1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-3-methyl-5-phenylbenzimidazol-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 558.77 g/mol, XLogP of 9.64, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-3-methyl-5-phenylbenzimidazol-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 159015749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).