2,4-difluoro-7-methyl-6-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine

C26H18F2N3O+ — CID 153464940

IUPAC2,4-difluoro-7-methyl-6-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
SMILESCc1cc2oc3nc(F)cc(F)c3c2cc1-c1n(-c2ccccc2)c2ccccc2[n+]1C
InChIInChI=1S/C26H18F2N3O/c1-15-12-22-18(24-19(27)14-23(28)29-25(24)32-22)13-17(15)26-30(2)20-10-6-7-11-21(20)31(26)16-8-4-3-5-9-16/h3-14H,1-2H3/q+1
InChIKeyIARUMRSBRWTNMN-UHFFFAOYSA-N
MW426.45 g/mol
LogP6.00
Rot. Bonds2

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

2,4-difluoro-7-methyl-6-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 153464940) has the molecular formula C26H18F2N3O+ and a molecular weight of 426.45 g/mol. Its IUPAC name is 2,4-difluoro-7-methyl-6-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name2,4-difluoro-7-methyl-6-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
PubChem CID153464940
Molecular FormulaC26H18F2N3O+
Molecular Weight426.45 g/mol
Exact Mass426.14
IUPAC Name2,4-difluoro-7-methyl-6-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
SMILESCc1cc2oc3nc(F)cc(F)c3c2cc1-c1n(-c2ccccc2)c2ccccc2[n+]1C
InChIInChI=1S/C26H18F2N3O/c1-15-12-22-18(24-19(27)14-23(28)29-25(24)32-22)13-17(15)26-30(2)20-10-6-7-11-21(20)31(26)16-8-4-3-5-9-16/h3-14H,1-2H3/q+1
InChIKeyIARUMRSBRWTNMN-UHFFFAOYSA-N
XLogP6.00
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.45
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
2,4-difluoro-6-methyl-7-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 153464893
2,4-difluoro-6-methyl-7-[1-methyl-3-(2-phenylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 153464890
2-(2,5-dimethyl-4-propan-2-ylphenyl)-1-methyl-3-phenylbenzimidazol-1-ium
CID 159100158
6-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-5-methyl-2-phenyl-1,3-benzoxazole
CID 159581509
1-methyl-2-[2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzofuran-3-yl]-3-phenylbenzimidazol-1-ium
CID 166051589
2,4-difluoro-7-methyl-8-(1-methyl-3-phenylimidazol-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 153464881
2,4-difluoro-7-methyl-6-(1-methyl-3-phenylimidazol-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2,4-difluoro-7-methyl-6-[1-methyl-3-(2-propan-2-ylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;6-[1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine;6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-7-methyl-6-[1-methyl-3-(2-phenylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 159684618
1,3-dimethyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)benzimidazol-3-ium
CID 176787861
1-methyl-2-[4-[10-[4-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)phenyl]anthracen-9-yl]phenyl]-3-phenylbenzimidazol-1-ium
CID 123805851
2-fluoro-7-methyl-6-[1-methyl-3-(2-phenylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 153464410
8-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 153464308

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-7-methyl-6-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 2,4-difluoro-7-methyl-6-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine (CID 153464940) is 2,4-difluoro-7-methyl-6-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 2,4-difluoro-7-methyl-6-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 2,4-difluoro-7-methyl-6-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine is Cc1cc2oc3nc(F)cc(F)c3c2cc1-c1n(-c2ccccc2)c2ccccc2[n+]1C.
What is the InChIKey of 2,4-difluoro-7-methyl-6-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?
The InChIKey is IARUMRSBRWTNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F2N3O/c1-15-12-22-18(24-19(27)14-23(28)29-25(24)32-22)13-17(15)26-30(2)20-10-6-7-11-21(20)31(26)16-8-4-3-5-9-16/h3-14H,1-2H3/q+1.
What are the key properties of 2,4-difluoro-7-methyl-6-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?
2,4-difluoro-7-methyl-6-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 426.45 g/mol, XLogP of 6.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-7-methyl-6-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 153464940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).