3-(1-methylpyridin-1-ium-4-yl)-1,5-dinaphthalen-2-ylpentane-1,5-dione tetrafluoroborate

C31H26BF4NO2 — CID 62707027

IUPAC3-(1-methylpyridin-1-ium-4-yl)-1,5-dinaphthalen-2-ylpentane-1,5-dione tetrafluoroborate
SMILESC[n+]1ccc(C(CC(=O)c2ccc3ccccc3c2)CC(=O)c2ccc3ccccc3c2)cc1.F[B-](F)(F)F
InChIInChI=1S/C31H26NO2.BF4/c1-32-16-14-24(15-17-32)29(20-30(33)27-12-10-22-6-2-4-8-25(22)18-27)21-31(34)28-13-11-23-7-3-5-9-26(23)19-28;2-1(3,4)5/h2-19,29H,20-21H2,1H3;/q+1;-1
InChIKeyXKFRCRKCMWWJQD-UHFFFAOYSA-N
MW531.36 g/mol
LogP7.75
Rot. Bonds7

About 3-(1-methylpyridin-1-ium-4-yl)-1,5-dinaphthalen-2-ylpentane-1,5-dione tetrafluoroborate

3-(1-methylpyridin-1-ium-4-yl)-1,5-dinaphthalen-2-ylpentane-1,5-dione tetrafluoroborate (PubChem CID 62707027) has the molecular formula C31H26BF4NO2 and a molecular weight of 531.36 g/mol. Its IUPAC name is 3-(1-methylpyridin-1-ium-4-yl)-1,5-dinaphthalen-2-ylpentane-1,5-dione tetrafluoroborate.

Molecular Properties

Compound Name3-(1-methylpyridin-1-ium-4-yl)-1,5-dinaphthalen-2-ylpentane-1,5-dione tetrafluoroborate
PubChem CID62707027
Molecular FormulaC31H26BF4NO2
Molecular Weight531.36 g/mol
Exact Mass531.20
IUPAC Name3-(1-methylpyridin-1-ium-4-yl)-1,5-dinaphthalen-2-ylpentane-1,5-dione tetrafluoroborate
SMILESC[n+]1ccc(C(CC(=O)c2ccc3ccccc3c2)CC(=O)c2ccc3ccccc3c2)cc1.F[B-](F)(F)F
InChIInChI=1S/C31H26NO2.BF4/c1-32-16-14-24(15-17-32)29(20-30(33)27-12-10-22-6-2-4-8-25(22)18-27)21-31(34)28-13-11-23-7-3-5-9-26(23)19-28;2-1(3,4)5/h2-19,29H,20-21H2,1H3;/q+1;-1
InChIKeyXKFRCRKCMWWJQD-UHFFFAOYSA-N
XLogP7.75
TPSA38.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.36
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4,4-dimethyl-1-naphthalen-2-ylpentan-1-one
CID 116608473
3-methyl-1-naphthalen-2-ylhexan-1-one
CID 55187540
2-methyl-4-naphthalen-2-yl-4-oxobutanenitrile
CID 53372806
1,4-dinaphthalen-2-ylbutane-1,4-dione
CID 593323
5-oxo-5-phenanthren-2-yl-3-phenylpentanal
CID 89077134
1-naphthalen-2-yl-2,4-diphenylbutane-1,4-dione
CID 102389148
5-naphthalen-2-yl-3-phenylhex-5-enoic acid
CID 89077119
3-amino-5,5-dimethyl-1-naphthalen-2-ylhexan-1-one
CID 116614651
3-(aminomethyl)-5-methyl-1-naphthalen-2-ylhexan-1-one
CID 116576897
1-(4-chlorophenyl)-5-(4-methoxyphenyl)-3-phenylpentane-1,5-dione
CID 57258892
1-naphthalen-2-yl-2-propan-2-yloxyethanone
CID 79567011
(E,3S)-3-methyl-1-naphthalen-2-yl-5-phenylpent-4-en-1-one
CID 138969285

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyridin-1-ium-4-yl)-1,5-dinaphthalen-2-ylpentane-1,5-dione tetrafluoroborate?
The IUPAC name of 3-(1-methylpyridin-1-ium-4-yl)-1,5-dinaphthalen-2-ylpentane-1,5-dione tetrafluoroborate (CID 62707027) is 3-(1-methylpyridin-1-ium-4-yl)-1,5-dinaphthalen-2-ylpentane-1,5-dione tetrafluoroborate.
What is the SMILES notation for 3-(1-methylpyridin-1-ium-4-yl)-1,5-dinaphthalen-2-ylpentane-1,5-dione tetrafluoroborate?
The canonical SMILES for 3-(1-methylpyridin-1-ium-4-yl)-1,5-dinaphthalen-2-ylpentane-1,5-dione tetrafluoroborate is C[n+]1ccc(C(CC(=O)c2ccc3ccccc3c2)CC(=O)c2ccc3ccccc3c2)cc1.F[B-](F)(F)F.
What is the InChIKey of 3-(1-methylpyridin-1-ium-4-yl)-1,5-dinaphthalen-2-ylpentane-1,5-dione tetrafluoroborate?
The InChIKey is XKFRCRKCMWWJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26NO2.BF4/c1-32-16-14-24(15-17-32)29(20-30(33)27-12-10-22-6-2-4-8-25(22)18-27)21-31(34)28-13-11-23-7-3-5-9-26(23)19-28;2-1(3,4)5/h2-19,29H,20-21H2,1H3;/q+1;-1.
What are the key properties of 3-(1-methylpyridin-1-ium-4-yl)-1,5-dinaphthalen-2-ylpentane-1,5-dione tetrafluoroborate?
3-(1-methylpyridin-1-ium-4-yl)-1,5-dinaphthalen-2-ylpentane-1,5-dione tetrafluoroborate has a molecular weight of 531.36 g/mol, XLogP of 7.75, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyridin-1-ium-4-yl)-1,5-dinaphthalen-2-ylpentane-1,5-dione tetrafluoroborate is sourced from PubChem (CID 62707027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).