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

C39H28FN2O+ — CID 152809731

IUPAC1-(2,6-diphenylphenyl)-2-(7-fluoro-2-methyldibenzofuran-3-yl)-3-methylbenzimidazol-3-ium
SMILESCc1cc2c(cc1-c1n(-c3c(-c4ccccc4)cccc3-c3ccccc3)c3ccccc3[n+]1C)oc1cc(F)ccc12
InChIInChI=1S/C39H28FN2O/c1-25-22-33-31-21-20-28(40)23-36(31)43-37(33)24-32(25)39-41(2)34-18-9-10-19-35(34)42(39)38-29(26-12-5-3-6-13-26)16-11-17-30(38)27-14-7-4-8-15-27/h3-24H,1-2H3/q+1
InChIKeyCRIBHXLJIWNYGZ-UHFFFAOYSA-N
MW559.66 g/mol
LogP9.80
Rot. Bonds4

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

1-(2,6-diphenylphenyl)-2-(7-fluoro-2-methyldibenzofuran-3-yl)-3-methylbenzimidazol-3-ium (PubChem CID 152809731) 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-2-methyldibenzofuran-3-yl)-3-methylbenzimidazol-3-ium.

Molecular Properties

Compound Name1-(2,6-diphenylphenyl)-2-(7-fluoro-2-methyldibenzofuran-3-yl)-3-methylbenzimidazol-3-ium
PubChem CID152809731
Molecular FormulaC39H28FN2O+
Molecular Weight559.66 g/mol
Exact Mass559.22
IUPAC Name1-(2,6-diphenylphenyl)-2-(7-fluoro-2-methyldibenzofuran-3-yl)-3-methylbenzimidazol-3-ium
SMILESCc1cc2c(cc1-c1n(-c3c(-c4ccccc4)cccc3-c3ccccc3)c3ccccc3[n+]1C)oc1cc(F)ccc12
InChIInChI=1S/C39H28FN2O/c1-25-22-33-31-21-20-28(40)23-36(31)43-37(33)24-32(25)39-41(2)34-18-9-10-19-35(34)42(39)38-29(26-12-5-3-6-13-26)16-11-17-30(38)27-14-7-4-8-15-27/h3-24H,1-2H3/q+1
InChIKeyCRIBHXLJIWNYGZ-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
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
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
2-[3-[3,3-Bis(1-benzofuran-2-yl)prop-2-enyl]benzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide
CID 162667321
2-[3-[1-Benzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
CID 71510047
1-Phenyl-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide
CID 71726544

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diphenylphenyl)-2-(7-fluoro-2-methyldibenzofuran-3-yl)-3-methylbenzimidazol-3-ium?
The IUPAC name of 1-(2,6-diphenylphenyl)-2-(7-fluoro-2-methyldibenzofuran-3-yl)-3-methylbenzimidazol-3-ium (CID 152809731) is 1-(2,6-diphenylphenyl)-2-(7-fluoro-2-methyldibenzofuran-3-yl)-3-methylbenzimidazol-3-ium.
What is the SMILES notation for 1-(2,6-diphenylphenyl)-2-(7-fluoro-2-methyldibenzofuran-3-yl)-3-methylbenzimidazol-3-ium?
The canonical SMILES for 1-(2,6-diphenylphenyl)-2-(7-fluoro-2-methyldibenzofuran-3-yl)-3-methylbenzimidazol-3-ium is Cc1cc2c(cc1-c1n(-c3c(-c4ccccc4)cccc3-c3ccccc3)c3ccccc3[n+]1C)oc1cc(F)ccc12.
What is the InChIKey of 1-(2,6-diphenylphenyl)-2-(7-fluoro-2-methyldibenzofuran-3-yl)-3-methylbenzimidazol-3-ium?
The InChIKey is CRIBHXLJIWNYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28FN2O/c1-25-22-33-31-21-20-28(40)23-36(31)43-37(33)24-32(25)39-41(2)34-18-9-10-19-35(34)42(39)38-29(26-12-5-3-6-13-26)16-11-17-30(38)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-2-methyldibenzofuran-3-yl)-3-methylbenzimidazol-3-ium?
1-(2,6-diphenylphenyl)-2-(7-fluoro-2-methyldibenzofuran-3-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-2-methyldibenzofuran-3-yl)-3-methylbenzimidazol-3-ium is sourced from PubChem (CID 152809731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).