2-fluoro-1-methyl-4-(9-phenyl-9,10-dihydroanthracen-1-yl)pyridin-1-ium

C26H21FN+ — CID 175071927

IUPAC2-fluoro-1-methyl-4-(9-phenyl-9,10-dihydroanthracen-1-yl)pyridin-1-ium
SMILESC[n+]1ccc(-c2cccc3c2C(c2ccccc2)c2ccccc2C3)cc1F
InChIInChI=1S/C26H21FN/c1-28-15-14-20(17-24(28)27)23-13-7-11-21-16-19-10-5-6-12-22(19)25(26(21)23)18-8-3-2-4-9-18/h2-15,17,25H,16H2,1H3/q+1
InChIKeyJPMPWEAFNZEKNS-UHFFFAOYSA-N
MW366.46 g/mol
LogP5.40
Rot. Bonds2

About 2-fluoro-1-methyl-4-(9-phenyl-9,10-dihydroanthracen-1-yl)pyridin-1-ium

2-fluoro-1-methyl-4-(9-phenyl-9,10-dihydroanthracen-1-yl)pyridin-1-ium (PubChem CID 175071927) has the molecular formula C26H21FN+ and a molecular weight of 366.46 g/mol. Its IUPAC name is 2-fluoro-1-methyl-4-(9-phenyl-9,10-dihydroanthracen-1-yl)pyridin-1-ium.

Molecular Properties

Compound Name2-fluoro-1-methyl-4-(9-phenyl-9,10-dihydroanthracen-1-yl)pyridin-1-ium
PubChem CID175071927
Molecular FormulaC26H21FN+
Molecular Weight366.46 g/mol
Exact Mass366.17
IUPAC Name2-fluoro-1-methyl-4-(9-phenyl-9,10-dihydroanthracen-1-yl)pyridin-1-ium
SMILESC[n+]1ccc(-c2cccc3c2C(c2ccccc2)c2ccccc2C3)cc1F
InChIInChI=1S/C26H21FN/c1-28-15-14-20(17-24(28)27)23-13-7-11-21-16-19-10-5-6-12-22(19)25(26(21)23)18-8-3-2-4-9-18/h2-15,17,25H,16H2,1H3/q+1
InChIKeyJPMPWEAFNZEKNS-UHFFFAOYSA-N
XLogP5.40
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.46
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-methyl-4-(9-phenyl-9,10-dihydroanthracen-1-yl)pyridin-1-ium?
The IUPAC name of 2-fluoro-1-methyl-4-(9-phenyl-9,10-dihydroanthracen-1-yl)pyridin-1-ium (CID 175071927) is 2-fluoro-1-methyl-4-(9-phenyl-9,10-dihydroanthracen-1-yl)pyridin-1-ium.
What is the SMILES notation for 2-fluoro-1-methyl-4-(9-phenyl-9,10-dihydroanthracen-1-yl)pyridin-1-ium?
The canonical SMILES for 2-fluoro-1-methyl-4-(9-phenyl-9,10-dihydroanthracen-1-yl)pyridin-1-ium is C[n+]1ccc(-c2cccc3c2C(c2ccccc2)c2ccccc2C3)cc1F.
What is the InChIKey of 2-fluoro-1-methyl-4-(9-phenyl-9,10-dihydroanthracen-1-yl)pyridin-1-ium?
The InChIKey is JPMPWEAFNZEKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN/c1-28-15-14-20(17-24(28)27)23-13-7-11-21-16-19-10-5-6-12-22(19)25(26(21)23)18-8-3-2-4-9-18/h2-15,17,25H,16H2,1H3/q+1.
What are the key properties of 2-fluoro-1-methyl-4-(9-phenyl-9,10-dihydroanthracen-1-yl)pyridin-1-ium?
2-fluoro-1-methyl-4-(9-phenyl-9,10-dihydroanthracen-1-yl)pyridin-1-ium has a molecular weight of 366.46 g/mol, XLogP of 5.40, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-methyl-4-(9-phenyl-9,10-dihydroanthracen-1-yl)pyridin-1-ium is sourced from PubChem (CID 175071927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).