1-(furan-2-ylmethyl)-2,4,6-triphenylpyridin-1-ium

C28H22NO+ — CID 5111420

IUPAC1-(furan-2-ylmethyl)-2,4,6-triphenylpyridin-1-ium
SMILESc1ccc(-c2cc(-c3ccccc3)[n+](Cc3ccco3)c(-c3ccccc3)c2)cc1
InChIInChI=1S/C28H22NO/c1-4-11-22(12-5-1)25-19-27(23-13-6-2-7-14-23)29(21-26-17-10-18-30-26)28(20-25)24-15-8-3-9-16-24/h1-20H,21H2/q+1
InChIKeyUXKFIIWHOFQZTK-UHFFFAOYSA-N
MW388.49 g/mol
LogP6.62
Rot. Bonds5

About 1-(furan-2-ylmethyl)-2,4,6-triphenylpyridin-1-ium

1-(furan-2-ylmethyl)-2,4,6-triphenylpyridin-1-ium (PubChem CID 5111420) has the molecular formula C28H22NO+ and a molecular weight of 388.49 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-2,4,6-triphenylpyridin-1-ium.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-2,4,6-triphenylpyridin-1-ium
PubChem CID5111420
Molecular FormulaC28H22NO+
Molecular Weight388.49 g/mol
Exact Mass388.17
IUPAC Name1-(furan-2-ylmethyl)-2,4,6-triphenylpyridin-1-ium
SMILESc1ccc(-c2cc(-c3ccccc3)[n+](Cc3ccco3)c(-c3ccccc3)c2)cc1
InChIInChI=1S/C28H22NO/c1-4-11-22(12-5-1)25-19-27(23-13-6-2-7-14-23)29(21-26-17-10-18-30-26)28(20-25)24-15-8-3-9-16-24/h1-20H,21H2/q+1
InChIKeyUXKFIIWHOFQZTK-UHFFFAOYSA-N
XLogP6.62
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.49
LogP ≤ 56.62
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

2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethanol tetrafluoroborate
CID 11070211
1-benzyl-2,4,6-triphenylpyridin-1-ium;trifluoromethanesulfonate
CID 12655994
2,4,6-triphenyl-1-[(2-phenyltetrazol-5-yl)methyl]pyridin-1-ium
CID 3695362
4-[(2,4,6-triphenylpyridin-1-ium-1-yl)methyl]benzenesulfonamide chlorate
CID 24994606
4-[(2,4,6-triphenylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate
CID 11721174
2-(furan-2-yl)-1-(4-phenylphenyl)ethanol
CID 83172274
carbanide;1-methyl-2,4,6-triphenylpyridin-1-ium
CID 160651520
2,4,6-triphenyl-1-(2-phenylsulfanylethyl)pyridin-1-ium tetrafluoroborate
CID 13113563
1,3,5-triphenylbenzene
CID 158331433
4,9,14,19,24-pentakis-phenylhexacyclo[20.3.1.12,6.17,11.112,16.117,21]triaconta-1(26),2(30),3,5,7(29),8,10,12(28),13,15,17,19,21(27),22,24-pentadecaene
CID 177480216
N-(furan-2-ylmethyl)-7-methyl-5-phenylpyrazolo[1,5-a]pyridine-2-carboxamide
CID 143763267
furan-2-ylmethanethiol
CID 158949317

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-2,4,6-triphenylpyridin-1-ium?
The IUPAC name of 1-(furan-2-ylmethyl)-2,4,6-triphenylpyridin-1-ium (CID 5111420) is 1-(furan-2-ylmethyl)-2,4,6-triphenylpyridin-1-ium.
What is the SMILES notation for 1-(furan-2-ylmethyl)-2,4,6-triphenylpyridin-1-ium?
The canonical SMILES for 1-(furan-2-ylmethyl)-2,4,6-triphenylpyridin-1-ium is c1ccc(-c2cc(-c3ccccc3)[n+](Cc3ccco3)c(-c3ccccc3)c2)cc1.
What is the InChIKey of 1-(furan-2-ylmethyl)-2,4,6-triphenylpyridin-1-ium?
The InChIKey is UXKFIIWHOFQZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22NO/c1-4-11-22(12-5-1)25-19-27(23-13-6-2-7-14-23)29(21-26-17-10-18-30-26)28(20-25)24-15-8-3-9-16-24/h1-20H,21H2/q+1.
What are the key properties of 1-(furan-2-ylmethyl)-2,4,6-triphenylpyridin-1-ium?
1-(furan-2-ylmethyl)-2,4,6-triphenylpyridin-1-ium has a molecular weight of 388.49 g/mol, XLogP of 6.62, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-2,4,6-triphenylpyridin-1-ium is sourced from PubChem (CID 5111420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).