2-(1,7-difluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium

C29H26F2NO+ — CID 153464345

IUPAC2-(1,7-difluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium
SMILESCc1c[n+](C)c(-c2c(C)cc(F)c3c2oc2c(-c4ccccc4)c(F)ccc23)cc1C(C)C
InChIInChI=1S/C29H26F2NO/c1-16(2)21-14-24(32(5)15-18(21)4)25-17(3)13-23(31)27-20-11-12-22(30)26(28(20)33-29(25)27)19-9-7-6-8-10-19/h6-16H,1-5H3/q+1
InChIKeySJSKLPNQJYHTBL-UHFFFAOYSA-N
MW442.53 g/mol
LogP7.76
Rot. Bonds3

About 2-(1,7-difluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium

2-(1,7-difluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium (PubChem CID 153464345) has the molecular formula C29H26F2NO+ and a molecular weight of 442.53 g/mol. Its IUPAC name is 2-(1,7-difluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium.

Molecular Properties

Compound Name2-(1,7-difluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium
PubChem CID153464345
Molecular FormulaC29H26F2NO+
Molecular Weight442.53 g/mol
Exact Mass442.20
IUPAC Name2-(1,7-difluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium
SMILESCc1c[n+](C)c(-c2c(C)cc(F)c3c2oc2c(-c4ccccc4)c(F)ccc23)cc1C(C)C
InChIInChI=1S/C29H26F2NO/c1-16(2)21-14-24(32(5)15-18(21)4)25-17(3)13-23(31)27-20-11-12-22(30)26(28(20)33-29(25)27)19-9-7-6-8-10-19/h6-16H,1-5H3/q+1
InChIKeySJSKLPNQJYHTBL-UHFFFAOYSA-N
XLogP7.76
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.53
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(1,7-difluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium with MolForge

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Related Compounds

2-(7-fluoro-3,6-dimethyldibenzofuran-4-yl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium
CID 153464470
2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethyl-5-propan-2-ylpyridin-1-ium
CID 167357630
2-(5,11-difluoro-9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium
CID 148907689
2-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium
CID 153464606
2-[7-fluoro-1,3-dimethyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium
CID 164849762
2-(7-isocyano-1,3-dimethyl-6-phenyldibenzofuran-4-yl)-1,4-dimethyl-5-propan-2-ylpyridin-1-ium
CID 162505793
2-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium
CID 147787455
1,5-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-propan-2-ylpyridin-1-ium
CID 167365073
2-(7-fluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium
CID 153464671
2-[7-fluoro-3-methyl-6-[4-(2-phenylpropan-2-yl)phenyl]dibenzofuran-4-yl]-1,4,5-trimethylpyridin-1-ium
CID 166038269
2-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium
CID 146694721
8-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 140708199

Frequently Asked Questions

What is the IUPAC name of 2-(1,7-difluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium?
The IUPAC name of 2-(1,7-difluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium (CID 153464345) is 2-(1,7-difluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium.
What is the SMILES notation for 2-(1,7-difluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium?
The canonical SMILES for 2-(1,7-difluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium is Cc1c[n+](C)c(-c2c(C)cc(F)c3c2oc2c(-c4ccccc4)c(F)ccc23)cc1C(C)C.
What is the InChIKey of 2-(1,7-difluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium?
The InChIKey is SJSKLPNQJYHTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2NO/c1-16(2)21-14-24(32(5)15-18(21)4)25-17(3)13-23(31)27-20-11-12-22(30)26(28(20)33-29(25)27)19-9-7-6-8-10-19/h6-16H,1-5H3/q+1.
What are the key properties of 2-(1,7-difluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium?
2-(1,7-difluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium has a molecular weight of 442.53 g/mol, XLogP of 7.76, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,7-difluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium is sourced from PubChem (CID 153464345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).