6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine

C32H30F2N3O+ — CID 153464347

About 6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine

6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine (PubChem CID 153464347) has the molecular formula C32H30F2N3O+ and a molecular weight of 510.61 g/mol. Its IUPAC name is 6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 153464347
• Molecular Formula: C32H30F2N3O+
• Molecular Weight: 510.61 g/mol
• Exact Mass: 510.24
• IUPAC Name: 6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine
• SMILES: Cc1cc2oc3nc(F)cc(F)c3c2cc1-c1n(-c2c(C(C)C)cccc2C(C)C)c2ccccc2[n+]1C
• InChI: InChI=1S/C32H30F2N3O/c1-17(2)20-10-9-11-21(18(3)4)30(20)37-26-13-8-7-12-25(26)36(6)32(37)22-15-23-27(14-19(22)5)38-31-29(23)24(33)16-28(34)35-31/h7-18H,1-6H3/q+1
• InChIKey: VDYAKFGLCMLRKR-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 34.84 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.61
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine (CID 153464347) is 6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine is Cc1cc2oc3nc(F)cc(F)c3c2cc1-c1n(-c2c(C(C)C)cccc2C(C)C)c2ccccc2[n+]1C.

What is the InChIKey of 6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine?

The InChIKey is VDYAKFGLCMLRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F2N3O/c1-17(2)20-10-9-11-21(18(3)4)30(20)37-26-13-8-7-12-25(26)36(6)32(37)22-15-23-27(14-19(22)5)38-31-29(23)24(33)16-28(34)35-31/h7-18H,1-6H3/q+1.

What are the key properties of 6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine?

6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 510.61 g/mol, XLogP of 8.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 153464347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).