2-(6-dibenzofuran-2-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium

C37H25FNO2+ — CID 164849241

IUPAC2-(6-dibenzofuran-2-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4ccc5oc6ccccc6c5c4)c(F)ccc32)c1-c1cc(-c2ccccc2)cc[n+]1C
InChIInChI=1S/C37H25FNO2/c1-22-12-14-27-28-15-16-30(38)35(25-13-17-33-29(20-25)26-10-6-7-11-32(26)40-33)37(28)41-36(27)34(22)31-21-24(18-19-39(31)2)23-8-4-3-5-9-23/h3-21H,1-2H3/q+1
InChIKeyFWKNGZYWVANOPS-UHFFFAOYSA-N
MW534.61 g/mol
LogP9.76
Rot. Bonds3

About 2-(6-dibenzofuran-2-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium

2-(6-dibenzofuran-2-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium (PubChem CID 164849241) has the molecular formula C37H25FNO2+ and a molecular weight of 534.61 g/mol. Its IUPAC name is 2-(6-dibenzofuran-2-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium.

Molecular Properties

Compound Name2-(6-dibenzofuran-2-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium
PubChem CID164849241
Molecular FormulaC37H25FNO2+
Molecular Weight534.61 g/mol
Exact Mass534.19
IUPAC Name2-(6-dibenzofuran-2-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4ccc5oc6ccccc6c5c4)c(F)ccc32)c1-c1cc(-c2ccccc2)cc[n+]1C
InChIInChI=1S/C37H25FNO2/c1-22-12-14-27-28-15-16-30(38)35(25-13-17-33-29(20-25)26-10-6-7-11-32(26)40-33)37(28)41-36(27)34(22)31-21-24(18-19-39(31)2)23-8-4-3-5-9-23/h3-21H,1-2H3/q+1
InChIKeyFWKNGZYWVANOPS-UHFFFAOYSA-N
XLogP9.76
TPSA30.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.61
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(6-dibenzofuran-2-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium with MolForge

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Related Compounds

2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 59275242
4-[7-Phenyl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid
CID 10459140
5-Dibenzofuran-2-yl-1-(2,6-difluoro-benzyl)-6-methyl-3-{2-[methyl-(2-pyridin-2-yl-ethyl)-amino]-ethyl}-1H-pyrimidine-2,4-dione
CID 11467328
4-(1-Benzofuran-2-yl)-1-[(2-methylphenyl)methyl]pyridin-1-ium bromide
CID 118730705
4-(1-Benzofuran-2-yl)-1-[(3,5-dimethylphenyl)methyl]pyridin-1-ium bromide
CID 118730817
N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]dibenzofuran-3-carboxamide
CID 134150726
2-N-Methyl-6-oxaellipticinium acetate
CID 10018975
4-(Dibenzofuran-2-ylmethyl)-1-ethyl-6,7-dimethoxyisoquinoline
CID 74539558
4-(Dibenzofuran-2-ylmethyl)-6,7-dimethoxy-1-methylisoquinoline
CID 74539562
4-(Dibenzofuran-2-ylmethyl)-6,7-dimethoxy-1-propylisoquinoline
CID 74539564
5,11-Dimethyl[1]benzofuro[3,2-g]isoquinoline
CID 272112
4-Phenyl-7-(5-phenyl-pyridin-2-ylmethoxy)-3H-naphtho[2,3-c]furan-1-one
CID 44305258

Frequently Asked Questions

What is the IUPAC name of 2-(6-dibenzofuran-2-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium?
The IUPAC name of 2-(6-dibenzofuran-2-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium (CID 164849241) is 2-(6-dibenzofuran-2-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium.
What is the SMILES notation for 2-(6-dibenzofuran-2-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium?
The canonical SMILES for 2-(6-dibenzofuran-2-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium is Cc1ccc2c(oc3c(-c4ccc5oc6ccccc6c5c4)c(F)ccc32)c1-c1cc(-c2ccccc2)cc[n+]1C.
What is the InChIKey of 2-(6-dibenzofuran-2-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium?
The InChIKey is FWKNGZYWVANOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25FNO2/c1-22-12-14-27-28-15-16-30(38)35(25-13-17-33-29(20-25)26-10-6-7-11-32(26)40-33)37(28)41-36(27)34(22)31-21-24(18-19-39(31)2)23-8-4-3-5-9-23/h3-21H,1-2H3/q+1.
What are the key properties of 2-(6-dibenzofuran-2-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium?
2-(6-dibenzofuran-2-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium has a molecular weight of 534.61 g/mol, XLogP of 9.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-dibenzofuran-2-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium is sourced from PubChem (CID 164849241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).