8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine

C32H31FN3O+ — CID 153464287

IUPAC8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(oc3nc(F)ccc32)c1-c1n(-c2c(C(C)C)cccc2C(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C32H31FN3O/c1-18(2)21-10-9-11-22(19(3)4)29(21)36-26-13-8-7-12-25(26)35(6)32(36)28-20(5)14-15-23-24-16-17-27(33)34-31(24)37-30(23)28/h7-19H,1-6H3/q+1
InChIKeyMDBGQQGSSGUSDJ-UHFFFAOYSA-N
MW492.62 g/mol
LogP8.11
Rot. Bonds4

About 8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine

8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine (PubChem CID 153464287) has the molecular formula C32H31FN3O+ and a molecular weight of 492.62 g/mol. Its IUPAC name is 8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine
PubChem CID153464287
Molecular FormulaC32H31FN3O+
Molecular Weight492.62 g/mol
Exact Mass492.24
IUPAC Name8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(oc3nc(F)ccc32)c1-c1n(-c2c(C(C)C)cccc2C(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C32H31FN3O/c1-18(2)21-10-9-11-22(19(3)4)29(21)36-26-13-8-7-12-25(26)35(6)32(36)28-20(5)14-15-23-24-16-17-27(33)34-31(24)37-30(23)28/h7-19H,1-6H3/q+1
InChIKeyMDBGQQGSSGUSDJ-UHFFFAOYSA-N
XLogP8.11
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 58.11
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

1-(4-Fluorophenyl)-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide
CID 71726550
1-Naphthalen-2-yl-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide
CID 71726676
1-Benzyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-1-ium bromide
CID 71726678
3-(1,3-Dimethyl-1,3-dihydro-2H-benzimidazol-2-ylidene)-2-imino-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-ol--hydrogen iodide (1/1)
CID 3067869
Bisbenzimidazo(2,1-b:1',2'-j)benzo(lmn)(3,8)phenanthroline-6,9-dione, ethoxy-
CID 3085937
1-[(2-Phenyl-1-benzofuran-3-yl)methyl]benzimidazole
CID 71725441
6-Fluoro-1-[1-(3-methoxy-2-methylbenzoyl)piperidin-4-YL]-2-phenyl-1H-1,3-benzodiazole
CID 46091576
Bisbenzimidazo[2,1-b:2',1'-i]benzo[lmn][3,8]phenanthroline-8,17-dione, ethoxy-
CID 3085938
2-[5-[(2-Ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-3-(trifluoromethyl)-1-benzofuran-2-yl]aniline
CID 19022768
Tert-butyl 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]-6-fluorobenzoate
CID 19022789
Methyl 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]-6-fluorobenzoate
CID 19022812
[(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66579649

Frequently Asked Questions

What is the IUPAC name of 8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine (CID 153464287) is 8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(oc3nc(F)ccc32)c1-c1n(-c2c(C(C)C)cccc2C(C)C)c2ccccc2[n+]1C.
What is the InChIKey of 8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine?
The InChIKey is MDBGQQGSSGUSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN3O/c1-18(2)21-10-9-11-22(19(3)4)29(21)36-26-13-8-7-12-25(26)35(6)32(36)28-20(5)14-15-23-24-16-17-27(33)34-31(24)37-30(23)28/h7-19H,1-6H3/q+1.
What are the key properties of 8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine?
8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 492.62 g/mol, XLogP of 8.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 153464287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).