1-(2,6-diphenylphenyl)-2-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methylbenzimidazol-3-ium

C39H28FN2O+ — CID 153464634

IUPAC1-(2,6-diphenylphenyl)-2-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methylbenzimidazol-3-ium
SMILESCc1ccc2c(oc3cc(F)ccc32)c1-c1n(-c2c(-c3ccccc3)cccc2-c2ccccc2)c2ccccc2[n+]1C
InChIInChI=1S/C39H28FN2O/c1-25-20-22-32-31-23-21-28(40)24-35(31)43-38(32)36(25)39-41(2)33-18-9-10-19-34(33)42(39)37-29(26-12-5-3-6-13-26)16-11-17-30(37)27-14-7-4-8-15-27/h3-24H,1-2H3/q+1
InChIKeyFKYVGDNOGFWQGD-UHFFFAOYSA-N
MW559.66 g/mol
LogP9.80
Rot. Bonds4

About 1-(2,6-diphenylphenyl)-2-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methylbenzimidazol-3-ium

1-(2,6-diphenylphenyl)-2-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methylbenzimidazol-3-ium (PubChem CID 153464634) has the molecular formula C39H28FN2O+ and a molecular weight of 559.66 g/mol. Its IUPAC name is 1-(2,6-diphenylphenyl)-2-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methylbenzimidazol-3-ium.

Molecular Properties

Compound Name1-(2,6-diphenylphenyl)-2-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methylbenzimidazol-3-ium
PubChem CID153464634
Molecular FormulaC39H28FN2O+
Molecular Weight559.66 g/mol
Exact Mass559.22
IUPAC Name1-(2,6-diphenylphenyl)-2-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methylbenzimidazol-3-ium
SMILESCc1ccc2c(oc3cc(F)ccc32)c1-c1n(-c2c(-c3ccccc3)cccc2-c2ccccc2)c2ccccc2[n+]1C
InChIInChI=1S/C39H28FN2O/c1-25-20-22-32-31-23-21-28(40)24-35(31)43-38(32)36(25)39-41(2)33-18-9-10-19-34(33)42(39)37-29(26-12-5-3-6-13-26)16-11-17-30(37)27-14-7-4-8-15-27/h3-24H,1-2H3/q+1
InChIKeyFKYVGDNOGFWQGD-UHFFFAOYSA-N
XLogP9.80
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.66
LogP ≤ 59.80
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
5-Dibenzofuran-4-ylimidazo[1,2-a]pyridine
CID 46942625
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
2-[3-[3,3-Bis(1-benzofuran-2-yl)prop-2-enyl]benzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
CID 162643142
2-[3-[3,3-Bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide
CID 162652217

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diphenylphenyl)-2-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methylbenzimidazol-3-ium?
The IUPAC name of 1-(2,6-diphenylphenyl)-2-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methylbenzimidazol-3-ium (CID 153464634) is 1-(2,6-diphenylphenyl)-2-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methylbenzimidazol-3-ium.
What is the SMILES notation for 1-(2,6-diphenylphenyl)-2-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methylbenzimidazol-3-ium?
The canonical SMILES for 1-(2,6-diphenylphenyl)-2-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methylbenzimidazol-3-ium is Cc1ccc2c(oc3cc(F)ccc32)c1-c1n(-c2c(-c3ccccc3)cccc2-c2ccccc2)c2ccccc2[n+]1C.
What is the InChIKey of 1-(2,6-diphenylphenyl)-2-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methylbenzimidazol-3-ium?
The InChIKey is FKYVGDNOGFWQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28FN2O/c1-25-20-22-32-31-23-21-28(40)24-35(31)43-38(32)36(25)39-41(2)33-18-9-10-19-34(33)42(39)37-29(26-12-5-3-6-13-26)16-11-17-30(37)27-14-7-4-8-15-27/h3-24H,1-2H3/q+1.
What are the key properties of 1-(2,6-diphenylphenyl)-2-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methylbenzimidazol-3-ium?
1-(2,6-diphenylphenyl)-2-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methylbenzimidazol-3-ium has a molecular weight of 559.66 g/mol, XLogP of 9.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diphenylphenyl)-2-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methylbenzimidazol-3-ium is sourced from PubChem (CID 153464634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).