2-(7,9-difluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-phenylbenzimidazol-1-ium

C27H19F2N2O+ — CID 148985886

IUPAC2-(7,9-difluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-phenylbenzimidazol-1-ium
SMILESCc1cc2c(cc1-c1n(-c3ccccc3)c3ccccc3[n+]1C)oc1cc(F)cc(F)c12
InChIInChI=1S/C27H19F2N2O/c1-16-12-20-24(32-25-14-17(28)13-21(29)26(20)25)15-19(16)27-30(2)22-10-6-7-11-23(22)31(27)18-8-4-3-5-9-18/h3-15H,1-2H3/q+1
InChIKeyQDARHVUOIYDPMM-UHFFFAOYSA-N
MW425.46 g/mol
LogP6.61
Rot. Bonds2

About 2-(7,9-difluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-phenylbenzimidazol-1-ium

2-(7,9-difluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-phenylbenzimidazol-1-ium (PubChem CID 148985886) has the molecular formula C27H19F2N2O+ and a molecular weight of 425.46 g/mol. Its IUPAC name is 2-(7,9-difluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-phenylbenzimidazol-1-ium.

Molecular Properties

Compound Name2-(7,9-difluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-phenylbenzimidazol-1-ium
PubChem CID148985886
Molecular FormulaC27H19F2N2O+
Molecular Weight425.46 g/mol
Exact Mass425.15
IUPAC Name2-(7,9-difluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-phenylbenzimidazol-1-ium
SMILESCc1cc2c(cc1-c1n(-c3ccccc3)c3ccccc3[n+]1C)oc1cc(F)cc(F)c12
InChIInChI=1S/C27H19F2N2O/c1-16-12-20-24(32-25-14-17(28)13-21(29)26(20)25)15-19(16)27-30(2)22-10-6-7-11-23(22)31(27)18-8-4-3-5-9-18/h3-15H,1-2H3/q+1
InChIKeyQDARHVUOIYDPMM-UHFFFAOYSA-N
XLogP6.61
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.46
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[3,3-Bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
CID 162655764
2-[3-[3,3-Bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide
CID 162657974
2-[3-[3,3-Bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-phenylethanone bromide
CID 162662789
2-[4-[5-(1H-benzimidazol-2-yl)benzofuran-2-yl]phenyl]-1H-benzimidazole
CID 25139629
2-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzofuran-5-yl]-1H-benzimidazole
CID 25139630
2-[4-[5-(4,5-dihydro-1H-imidazol-2-yl)benzofuran-2-yl]phenyl]-1H-benzimidazole
CID 25139631
1-(4-Methoxyphenyl)-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide
CID 71726548
2-[3-[Dibenzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide
CID 72203958
2-[3-[Dibenzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
CID 72204128
2-[2-Methyl-3-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-ylmethyl)benzimidazol-3-ium-1-yl]-1-naphthalen-2-ylethanone bromide
CID 137635163
4-[1-(3-Naphthalen-1-yloxypropyl)benzimidazol-2-yl]benzoic acid
CID 155561107
4-[1-(3-Naphthalen-1-yloxy-3-oxopropyl)benzimidazol-2-yl]benzoic acid
CID 141483210

Frequently Asked Questions

What is the IUPAC name of 2-(7,9-difluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-phenylbenzimidazol-1-ium?
The IUPAC name of 2-(7,9-difluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-phenylbenzimidazol-1-ium (CID 148985886) is 2-(7,9-difluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-phenylbenzimidazol-1-ium.
What is the SMILES notation for 2-(7,9-difluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-phenylbenzimidazol-1-ium?
The canonical SMILES for 2-(7,9-difluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-phenylbenzimidazol-1-ium is Cc1cc2c(cc1-c1n(-c3ccccc3)c3ccccc3[n+]1C)oc1cc(F)cc(F)c12.
What is the InChIKey of 2-(7,9-difluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-phenylbenzimidazol-1-ium?
The InChIKey is QDARHVUOIYDPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F2N2O/c1-16-12-20-24(32-25-14-17(28)13-21(29)26(20)25)15-19(16)27-30(2)22-10-6-7-11-23(22)31(27)18-8-4-3-5-9-18/h3-15H,1-2H3/q+1.
What are the key properties of 2-(7,9-difluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-phenylbenzimidazol-1-ium?
2-(7,9-difluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-phenylbenzimidazol-1-ium has a molecular weight of 425.46 g/mol, XLogP of 6.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,9-difluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-phenylbenzimidazol-1-ium is sourced from PubChem (CID 148985886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).