2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium

C33H23F2N2O+ — CID 153464435

IUPAC2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium
SMILESCc1ccc2c(oc3cc(F)cc(F)c32)c1-c1n(-c2ccccc2-c2ccccc2)c2ccccc2[n+]1C
InChIInChI=1S/C33H23F2N2O/c1-20-16-17-24-31-25(35)18-22(34)19-29(31)38-32(24)30(20)33-36(2)27-14-8-9-15-28(27)37(33)26-13-7-6-12-23(26)21-10-4-3-5-11-21/h3-19H,1-2H3/q+1
InChIKeyFPRLGFCXQDIQOV-UHFFFAOYSA-N
MW501.56 g/mol
LogP8.28
Rot. Bonds3

About 2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium

2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium (PubChem CID 153464435) has the molecular formula C33H23F2N2O+ and a molecular weight of 501.56 g/mol. Its IUPAC name is 2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium.

Molecular Properties

Compound Name2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium
PubChem CID153464435
Molecular FormulaC33H23F2N2O+
Molecular Weight501.56 g/mol
Exact Mass501.18
IUPAC Name2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium
SMILESCc1ccc2c(oc3cc(F)cc(F)c32)c1-c1n(-c2ccccc2-c2ccccc2)c2ccccc2[n+]1C
InChIInChI=1S/C33H23F2N2O/c1-20-16-17-24-31-25(35)18-22(34)19-29(31)38-32(24)30(20)33-36(2)27-14-8-9-15-28(27)37(33)26-13-7-6-12-23(26)21-10-4-3-5-11-21/h3-19H,1-2H3/q+1
InChIKeyFPRLGFCXQDIQOV-UHFFFAOYSA-N
XLogP8.28
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.56
LogP ≤ 58.28
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-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
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
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

Frequently Asked Questions

What is the IUPAC name of 2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium?
The IUPAC name of 2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium (CID 153464435) is 2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium.
What is the SMILES notation for 2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium?
The canonical SMILES for 2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium is Cc1ccc2c(oc3cc(F)cc(F)c32)c1-c1n(-c2ccccc2-c2ccccc2)c2ccccc2[n+]1C.
What is the InChIKey of 2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium?
The InChIKey is FPRLGFCXQDIQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23F2N2O/c1-20-16-17-24-31-25(35)18-22(34)19-29(31)38-32(24)30(20)33-36(2)27-14-8-9-15-28(27)37(33)26-13-7-6-12-23(26)21-10-4-3-5-11-21/h3-19H,1-2H3/q+1.
What are the key properties of 2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium?
2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium has a molecular weight of 501.56 g/mol, XLogP of 8.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium is sourced from PubChem (CID 153464435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).