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

C39H27F2N2O+ — CID 146764655

IUPAC2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium
SMILESCc1cc(F)c2c(oc3cc(F)ccc32)c1-c1n(-c2c(-c3ccccc3)cccc2-c2ccccc2)c2ccccc2[n+]1C
InChIInChI=1S/C39H27F2N2O/c1-24-22-31(41)36-30-21-20-27(40)23-34(30)44-38(36)35(24)39-42(2)32-18-9-10-19-33(32)43(39)37-28(25-12-5-3-6-13-25)16-11-17-29(37)26-14-7-4-8-15-26/h3-23H,1-2H3/q+1
InChIKeyCZSVPWONMVLZTB-UHFFFAOYSA-N
MW577.65 g/mol
LogP9.94
Rot. Bonds4

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

2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium (PubChem CID 146764655) has the molecular formula C39H27F2N2O+ and a molecular weight of 577.65 g/mol. Its IUPAC name is 2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium.

Molecular Properties

Compound Name2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium
PubChem CID146764655
Molecular FormulaC39H27F2N2O+
Molecular Weight577.65 g/mol
Exact Mass577.21
IUPAC Name2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium
SMILESCc1cc(F)c2c(oc3cc(F)ccc32)c1-c1n(-c2c(-c3ccccc3)cccc2-c2ccccc2)c2ccccc2[n+]1C
InChIInChI=1S/C39H27F2N2O/c1-24-22-31(41)36-30-21-20-27(40)23-34(30)44-38(36)35(24)39-42(2)32-18-9-10-19-33(32)43(39)37-28(25-12-5-3-6-13-25)16-11-17-29(37)26-14-7-4-8-15-26/h3-23H,1-2H3/q+1
InChIKeyCZSVPWONMVLZTB-UHFFFAOYSA-N
XLogP9.94
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.65
LogP ≤ 59.94
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-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium?
The IUPAC name of 2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium (CID 146764655) is 2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium.
What is the SMILES notation for 2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium?
The canonical SMILES for 2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium is Cc1cc(F)c2c(oc3cc(F)ccc32)c1-c1n(-c2c(-c3ccccc3)cccc2-c2ccccc2)c2ccccc2[n+]1C.
What is the InChIKey of 2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium?
The InChIKey is CZSVPWONMVLZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27F2N2O/c1-24-22-31(41)36-30-21-20-27(40)23-34(30)44-38(36)35(24)39-42(2)32-18-9-10-19-33(32)43(39)37-28(25-12-5-3-6-13-25)16-11-17-29(37)26-14-7-4-8-15-26/h3-23H,1-2H3/q+1.
What are the key properties of 2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium?
2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium has a molecular weight of 577.65 g/mol, XLogP of 9.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium is sourced from PubChem (CID 146764655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).