2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethyl-5-propan-2-ylpyridin-1-ium

C35H31FNO+ — CID 167357630

IUPAC2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethyl-5-propan-2-ylpyridin-1-ium
SMILESCc1cc(-c2c(C)ccc3c2oc2c(-c4ccc(-c5ccccc5)cc4)c(F)ccc23)[n+](C)cc1C(C)C
InChIInChI=1S/C35H31FNO/c1-21(2)29-20-37(5)31(19-23(29)4)32-22(3)11-16-27-28-17-18-30(36)33(35(28)38-34(27)32)26-14-12-25(13-15-26)24-9-7-6-8-10-24/h6-21H,1-5H3/q+1
InChIKeyDNPDLESUFOQLMI-UHFFFAOYSA-N
MW500.64 g/mol
LogP9.29
Rot. Bonds4

About 2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethyl-5-propan-2-ylpyridin-1-ium

2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethyl-5-propan-2-ylpyridin-1-ium (PubChem CID 167357630) has the molecular formula C35H31FNO+ and a molecular weight of 500.64 g/mol. Its IUPAC name is 2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethyl-5-propan-2-ylpyridin-1-ium.

Molecular Properties

Compound Name2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethyl-5-propan-2-ylpyridin-1-ium
PubChem CID167357630
Molecular FormulaC35H31FNO+
Molecular Weight500.64 g/mol
Exact Mass500.24
IUPAC Name2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethyl-5-propan-2-ylpyridin-1-ium
SMILESCc1cc(-c2c(C)ccc3c2oc2c(-c4ccc(-c5ccccc5)cc4)c(F)ccc23)[n+](C)cc1C(C)C
InChIInChI=1S/C35H31FNO/c1-21(2)29-20-37(5)31(19-23(29)4)32-22(3)11-16-27-28-17-18-30(36)33(35(28)38-34(27)32)26-14-12-25(13-15-26)24-9-7-6-8-10-24/h6-21H,1-5H3/q+1
InChIKeyDNPDLESUFOQLMI-UHFFFAOYSA-N
XLogP9.29
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethyl-5-propan-2-ylpyridin-1-ium with MolForge

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Related Compounds

2-(1,7-difluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium
CID 153464345
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-[7-fluoro-3-methyl-6-[4-(2-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methyl-5-phenylpyridin-1-ium
CID 164849243
4-(1,1-dideuterio-2,2-dimethylpropyl)-5-fluoro-2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 169283010
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-naphthalen-2-yldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium
CID 164849455
[5-fluoro-2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium-4-yl]-trimethylsilane
CID 169282849
2-[7-fluoro-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methyl-4-propan-2-ylpyridin-1-ium
CID 153464844
8-(1,4-dimethyl-5-propan-2-ylpyridin-1-ium-2-yl)-5-fluoro-9-methyl-[1]benzofuro[2,3-c]isoquinoline
CID 153464799
6-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyrimidin-1-ium
CID 164849686
2-[7-fluoro-3-methyl-6-[3-(4-propan-2-ylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849664

Frequently Asked Questions

What is the IUPAC name of 2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethyl-5-propan-2-ylpyridin-1-ium?
The IUPAC name of 2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethyl-5-propan-2-ylpyridin-1-ium (CID 167357630) is 2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethyl-5-propan-2-ylpyridin-1-ium.
What is the SMILES notation for 2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethyl-5-propan-2-ylpyridin-1-ium?
The canonical SMILES for 2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethyl-5-propan-2-ylpyridin-1-ium is Cc1cc(-c2c(C)ccc3c2oc2c(-c4ccc(-c5ccccc5)cc4)c(F)ccc23)[n+](C)cc1C(C)C.
What is the InChIKey of 2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethyl-5-propan-2-ylpyridin-1-ium?
The InChIKey is DNPDLESUFOQLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31FNO/c1-21(2)29-20-37(5)31(19-23(29)4)32-22(3)11-16-27-28-17-18-30(36)33(35(28)38-34(27)32)26-14-12-25(13-15-26)24-9-7-6-8-10-24/h6-21H,1-5H3/q+1.
What are the key properties of 2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethyl-5-propan-2-ylpyridin-1-ium?
2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethyl-5-propan-2-ylpyridin-1-ium has a molecular weight of 500.64 g/mol, XLogP of 9.29, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethyl-5-propan-2-ylpyridin-1-ium is sourced from PubChem (CID 167357630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).