2-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-phenylbenzimidazol-1-ium

C27H20FN2O+ — CID 149339772

IUPAC2-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-phenylbenzimidazol-1-ium
SMILESCc1cc2c(cc1-c1n(-c3ccccc3)c3ccccc3[n+]1C)oc1cc(F)ccc12
InChIInChI=1S/C27H20FN2O/c1-17-14-22-20-13-12-18(28)15-25(20)31-26(22)16-21(17)27-29(2)23-10-6-7-11-24(23)30(27)19-8-4-3-5-9-19/h3-16H,1-2H3/q+1
InChIKeyFSODERVJKQOWAW-UHFFFAOYSA-N
MW407.47 g/mol
LogP6.47
Rot. Bonds2

About 2-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-phenylbenzimidazol-1-ium

2-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-phenylbenzimidazol-1-ium (PubChem CID 149339772) has the molecular formula C27H20FN2O+ and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-phenylbenzimidazol-1-ium.

Molecular Properties

Compound Name2-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-phenylbenzimidazol-1-ium
PubChem CID149339772
Molecular FormulaC27H20FN2O+
Molecular Weight407.47 g/mol
Exact Mass407.16
IUPAC Name2-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-phenylbenzimidazol-1-ium
SMILESCc1cc2c(cc1-c1n(-c3ccccc3)c3ccccc3[n+]1C)oc1cc(F)ccc12
InChIInChI=1S/C27H20FN2O/c1-17-14-22-20-13-12-18(28)15-25(20)31-26(22)16-21(17)27-29(2)23-10-6-7-11-24(23)30(27)19-8-4-3-5-9-19/h3-16H,1-2H3/q+1
InChIKeyFSODERVJKQOWAW-UHFFFAOYSA-N
XLogP6.47
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 56.47
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
1-[(2-Bromophenyl)methyl]-3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-1-ium bromide
CID 71726680
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

Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-phenylbenzimidazol-1-ium?
The IUPAC name of 2-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-phenylbenzimidazol-1-ium (CID 149339772) is 2-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-phenylbenzimidazol-1-ium.
What is the SMILES notation for 2-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-phenylbenzimidazol-1-ium?
The canonical SMILES for 2-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-phenylbenzimidazol-1-ium is Cc1cc2c(cc1-c1n(-c3ccccc3)c3ccccc3[n+]1C)oc1cc(F)ccc12.
What is the InChIKey of 2-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-phenylbenzimidazol-1-ium?
The InChIKey is FSODERVJKQOWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN2O/c1-17-14-22-20-13-12-18(28)15-25(20)31-26(22)16-21(17)27-29(2)23-10-6-7-11-24(23)30(27)19-8-4-3-5-9-19/h3-16H,1-2H3/q+1.
What are the key properties of 2-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-phenylbenzimidazol-1-ium?
2-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-phenylbenzimidazol-1-ium has a molecular weight of 407.47 g/mol, XLogP of 6.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-phenylbenzimidazol-1-ium is sourced from PubChem (CID 149339772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).