2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium

C35H27FNO+ — CID 169077031

IUPAC2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium
SMILESCc1cc(-c2c(C)ccc3c2oc2c(-c4cc5ccccc5c5ccccc45)c(F)ccc23)[n+](C)cc1C
InChIInChI=1S/C35H27FNO/c1-20-13-14-27-28-15-16-30(36)33(29-18-23-9-5-6-10-24(23)25-11-7-8-12-26(25)29)35(28)38-34(27)32(20)31-17-21(2)22(3)19-37(31)4/h5-19H,1-4H3/q+1
InChIKeyJVBRIDLGWUSWJK-UHFFFAOYSA-N
MW496.61 g/mol
LogP9.12
Rot. Bonds2

About 2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium

2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium (PubChem CID 169077031) has the molecular formula C35H27FNO+ and a molecular weight of 496.61 g/mol. Its IUPAC name is 2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium.

Molecular Properties

Compound Name2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium
PubChem CID169077031
Molecular FormulaC35H27FNO+
Molecular Weight496.61 g/mol
Exact Mass496.21
IUPAC Name2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium
SMILESCc1cc(-c2c(C)ccc3c2oc2c(-c4cc5ccccc5c5ccccc45)c(F)ccc23)[n+](C)cc1C
InChIInChI=1S/C35H27FNO/c1-20-13-14-27-28-15-16-30(36)33(29-18-23-9-5-6-10-24(23)25-11-7-8-12-26(25)29)35(28)38-34(27)32(20)31-17-21(2)22(3)19-37(31)4/h5-19H,1-4H3/q+1
InChIKeyJVBRIDLGWUSWJK-UHFFFAOYSA-N
XLogP9.12
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium with MolForge

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Launch Full Analysis

Related Compounds

2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium
CID 169077060
4-tert-butyl-2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 169077197
2-[7-fluoro-3-methyl-6-[4-(2-phenylpropan-2-yl)phenyl]dibenzofuran-4-yl]-1,4,5-trimethylpyridin-1-ium
CID 166038269
2-[6-(10-deuteriophenanthren-9-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium
CID 169077066
5-tert-butyl-4-fluoro-2-(7-fluoro-3-methyl-6-naphthalen-1-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 169282637
2-[6-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-4-fluoro-1,5-dimethylpyridin-1-ium
CID 169283151
9,12-dimethyl-10-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-a]carbazole
CID 147816252
2-(7-fluoro-3,9-dimethyldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium
CID 153464728
1,5-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-propan-2-ylpyridin-1-ium
CID 167365073
2-(3,8-dimethyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 169077236
7-methyl-3-phenyl-6-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 165386213
8-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 153464308

Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium?
The IUPAC name of 2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium (CID 169077031) is 2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium.
What is the SMILES notation for 2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium?
The canonical SMILES for 2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium is Cc1cc(-c2c(C)ccc3c2oc2c(-c4cc5ccccc5c5ccccc45)c(F)ccc23)[n+](C)cc1C.
What is the InChIKey of 2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium?
The InChIKey is JVBRIDLGWUSWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27FNO/c1-20-13-14-27-28-15-16-30(36)33(29-18-23-9-5-6-10-24(23)25-11-7-8-12-26(25)29)35(28)38-34(27)32(20)31-17-21(2)22(3)19-37(31)4/h5-19H,1-4H3/q+1.
What are the key properties of 2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium?
2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium has a molecular weight of 496.61 g/mol, XLogP of 9.12, 2 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-phenanthren-9-yldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium is sourced from PubChem (CID 169077031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).