2-(7,9-difluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium

C25H18F2NO+ — CID 149466397

IUPAC2-(7,9-difluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4ccccc4)c(F)cc(F)c32)c1-c1cccc[n+]1C
InChIInChI=1S/C25H18F2NO/c1-15-11-12-17-23-19(27)14-18(26)22(16-8-4-3-5-9-16)25(23)29-24(17)21(15)20-10-6-7-13-28(20)2/h3-14H,1-2H3/q+1
InChIKeyPJISULDTEVSSDA-UHFFFAOYSA-N
MW386.42 g/mol
LogP6.33
Rot. Bonds2

About 2-(7,9-difluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium

2-(7,9-difluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium (PubChem CID 149466397) has the molecular formula C25H18F2NO+ and a molecular weight of 386.42 g/mol. Its IUPAC name is 2-(7,9-difluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-(7,9-difluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
PubChem CID149466397
Molecular FormulaC25H18F2NO+
Molecular Weight386.42 g/mol
Exact Mass386.14
IUPAC Name2-(7,9-difluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4ccccc4)c(F)cc(F)c32)c1-c1cccc[n+]1C
InChIInChI=1S/C25H18F2NO/c1-15-11-12-17-23-19(27)14-18(26)22(16-8-4-3-5-9-16)25(23)29-24(17)21(15)20-10-6-7-13-28(20)2/h3-14H,1-2H3/q+1
InChIKeyPJISULDTEVSSDA-UHFFFAOYSA-N
XLogP6.33
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.42
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 91864534
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(5-(2-methoxyphenyl)-1-pentyl-1H-pyrrol-3-yl)(naphthalen-1-yl)methanone
CID 44418317
(-)-Dimethyl-{2-[3-((R)-1-pyridin-2-yl-ethyl)-benzofuran-2-yl]-ethyl}-amine
CID 44247935
3-(Benzofuran-2-ylmethylene)anabaseine
CID 10338609
Methanone, (4-ethoxy-1-naphthalenyl)(1-pentyl-1H-indol-3-yl)-
CID 45267043
(4-ethoxynaphthalen-1-yl)(1-propyl-1H-indol-3-yl)methanone
CID 45270408
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
Isupsl-cho-2-120-S1-2
CID 24747885
3-[(5E)-5-(1-benzofuran-3-ylmethylidene)-3,4-dihydro-2H-pyridin-6-yl]pyridine
CID 46837513
N-(3-fluorophenyl)-4-pyridin-3-yl-1-benzofuran-7-carboxamide
CID 49789629

Frequently Asked Questions

What is the IUPAC name of 2-(7,9-difluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The IUPAC name of 2-(7,9-difluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium (CID 149466397) is 2-(7,9-difluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium.
What is the SMILES notation for 2-(7,9-difluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The canonical SMILES for 2-(7,9-difluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium is Cc1ccc2c(oc3c(-c4ccccc4)c(F)cc(F)c32)c1-c1cccc[n+]1C.
What is the InChIKey of 2-(7,9-difluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The InChIKey is PJISULDTEVSSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2NO/c1-15-11-12-17-23-19(27)14-18(26)22(16-8-4-3-5-9-16)25(23)29-24(17)21(15)20-10-6-7-13-28(20)2/h3-14H,1-2H3/q+1.
What are the key properties of 2-(7,9-difluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
2-(7,9-difluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium has a molecular weight of 386.42 g/mol, XLogP of 6.33, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,9-difluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium is sourced from PubChem (CID 149466397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).