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

C32H30F2N3O+ — CID 153464324

IUPAC7-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,4-difluoro-6-methyl-[1]benzofuro[2,3-b]pyridine
SMILESCc1cc2c(cc1-c1n(-c3c(C(C)C)cccc3C(C)C)c3ccccc3[n+]1C)oc1nc(F)cc(F)c12
InChIInChI=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)22-15-27-23(14-19(22)5)29-24(33)16-28(34)35-31(29)38-27/h7-18H,1-6H3/q+1
InChIKeyVPCCBNVLXNPKNQ-UHFFFAOYSA-N
MW510.61 g/mol
LogP8.25
Rot. Bonds4

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

7-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,4-difluoro-6-methyl-[1]benzofuro[2,3-b]pyridine (PubChem CID 153464324) has the molecular formula C32H30F2N3O+ and a molecular weight of 510.61 g/mol. Its IUPAC name is 7-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,4-difluoro-6-methyl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name7-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,4-difluoro-6-methyl-[1]benzofuro[2,3-b]pyridine
PubChem CID153464324
Molecular FormulaC32H30F2N3O+
Molecular Weight510.61 g/mol
Exact Mass510.24
IUPAC Name7-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,4-difluoro-6-methyl-[1]benzofuro[2,3-b]pyridine
SMILESCc1cc2c(cc1-c1n(-c3c(C(C)C)cccc3C(C)C)c3ccccc3[n+]1C)oc1nc(F)cc(F)c12
InChIInChI=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)22-15-27-23(14-19(22)5)29-24(33)16-28(34)35-31(29)38-27/h7-18H,1-6H3/q+1
InChIKeyVPCCBNVLXNPKNQ-UHFFFAOYSA-N
XLogP8.25
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.61
LogP ≤ 58.25
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Butyl-3-[dibenzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium iodide
CID 72203769
1-Butyl-3-(1-dibenzofuran-2-ylethyl)benzimidazol-1-ium iodide
CID 72205825
2-[3-(1-Dibenzofuran-2-ylethyl)benzimidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone bromide
CID 72206021
Bisbenzimidazo(2,1-b:1',2'-j)benzo(lmn)(3,8)phenanthroline-6,9-dione, ethoxy-
CID 3085937
1-(1-Dibenzofuran-2-ylethyl)benzimidazole
CID 72205259
1-[Dibenzofuran-2-yl(phenyl)methyl]benzimidazole
CID 72205262
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
1-Cyclohexyl-2-[2-[2-(4-fluorophenyl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxamide
CID 57603098

Frequently Asked Questions

What is the IUPAC name of 7-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,4-difluoro-6-methyl-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 7-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,4-difluoro-6-methyl-[1]benzofuro[2,3-b]pyridine (CID 153464324) is 7-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,4-difluoro-6-methyl-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 7-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,4-difluoro-6-methyl-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 7-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,4-difluoro-6-methyl-[1]benzofuro[2,3-b]pyridine is Cc1cc2c(cc1-c1n(-c3c(C(C)C)cccc3C(C)C)c3ccccc3[n+]1C)oc1nc(F)cc(F)c12.
What is the InChIKey of 7-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,4-difluoro-6-methyl-[1]benzofuro[2,3-b]pyridine?
The InChIKey is VPCCBNVLXNPKNQ-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)22-15-27-23(14-19(22)5)29-24(33)16-28(34)35-31(29)38-27/h7-18H,1-6H3/q+1.
What are the key properties of 7-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,4-difluoro-6-methyl-[1]benzofuro[2,3-b]pyridine?
7-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,4-difluoro-6-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 7-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,4-difluoro-6-methyl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 153464324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).